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NCID-ZINC04523158

 MMsINC code: MMs02389658
Type: Ionized
Formula: C20H17N6O3-
SMILES:   Oc1ccc(N=Nc2ccc(N=Nc3cc(C)c(N)cc3N)cc2)cc1C(=O)[O-]
InChI:   InChI=1/C20H18N6O3/c1-11-8-18(17(22)10-16(11)21)26-24-13-4-2-12(3-5-13)23-25-14-6-7-19(27)15(9-14)20(28)29/h2-10,27H,21-22H2,1H3,(H,28,29)/p-1/b25-23+,26-24+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.1598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.395 g/mol  logS: -4.64061  SlogP: 4.05932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.015019  Sterimol/B1: 2.44731  Sterimol/B2: 2.55063  Sterimol/B3: 3.70935
  Sterimol/B4: 6.82399  Sterimol/L: 21.3283 
 
 Surface and Volume Properties
  Accessible surface: 674.575  Positive charged surface: 366.123  Negative charged surface: 308.452  Volume: 354
  Hydrophobic surface: 454.03  Hydrophilic surface: 220.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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:


MMs02389657
NCID-ZINC04523158