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CHEMDIV-ZINC00198211

 MMsINC code: MMs00838077
Type: Ionized
Formula: C17H18N5O3-
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)/p-1/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.5163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.363 g/mol  logS: -3.75002  SlogP: 0.2928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0603257  Sterimol/B1: 2.74138  Sterimol/B2: 3.48766  Sterimol/B3: 4.15362
  Sterimol/B4: 6.28223  Sterimol/L: 16.7987 
 
 Surface and Volume Properties
  Accessible surface: 575.791  Positive charged surface: 345.063  Negative charged surface: 230.728  Volume: 315.5
  Hydrophobic surface: 347.288  Hydrophilic surface: 228.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs00838076
CHEMDIV-ZINC00198211