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CHEMDIV-ZINC00198211

 MMsINC code: MMs00838076
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.45 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: 0.0735597  Sterimol/B1: 3.0671  Sterimol/B2: 3.22346  Sterimol/B3: 4.41023
  Sterimol/B4: 6.21506  Sterimol/L: 15.6903 
 
 Surface and Volume Properties
  Accessible surface: 561.044  Positive charged surface: 367.325  Negative charged surface: 193.72  Volume: 312.875
  Hydrophobic surface: 329.901  Hydrophilic surface: 231.143
 
 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


MMs00838077
CHEMDIV-ZINC00198211