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CHEMDIV-ZINC00198206

MMsINC code: MMs00838074

Type: Neutral
Formula: C17H19N5O3
SMILES:   O=C1NC(=Nc2ncn(c12)Cc1ccccc1)NC(C(C)C)C(O)=O
InChI:   InChI=1/C17H19N5O3/c1-10(2)12(16(24)25)19-17-20-14-13(15(23)21-17)22(9-18-14)8-11-6-4-3-5-7-11/h3-7,9-10,12H,8H2,1-2H3,(H,24,25)(H2,19,20,21,23)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=31.7507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.371 g/mol  logS: -3.48957  SlogP: 1.6275  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113811  Sterimol/B1: 2.36714  Sterimol/B2: 4.13498  Sterimol/B3: 4.80116
  Sterimol/B4: 6.04321  Sterimol/L: 16.0909 
 
 Surface and Volume Properties
  Accessible surface: 561.024  Positive charged surface: 365.364  Negative charged surface: 195.66  Volume: 313.875
  Hydrophobic surface: 330.475  Hydrophilic surface: 230.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules


MMs00838075
CHEMDIV-ZINC00198206