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NCID-ZINC01645667

 MMsINC code: MMs02286466
Type: Ionized
Formula: C13H15N4O3-
SMILES:   OCCN(\N=C\c1ccccc1C(=O)[O-])C=1NCCN=1
InChI:   InChI=1/C13H16N4O3/c18-8-7-17(13-14-5-6-15-13)16-9-10-3-1-2-4-11(10)12(19)20/h1-4,9,18H,5-8H2,(H,14,15)(H,19,20)/p-1/b16-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.3244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.288 g/mol  logS: -1.7764  SlogP: -1.3625  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10964  Sterimol/B1: 2.74682  Sterimol/B2: 3.1072  Sterimol/B3: 5.29534
  Sterimol/B4: 6.75063  Sterimol/L: 13.9374 
 
 Surface and Volume Properties
  Accessible surface: 492.757  Positive charged surface: 327.657  Negative charged surface: 165.099  Volume: 256.875
  Hydrophobic surface: 326.872  Hydrophilic surface: 165.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02286465
NCID-ZINC01645667