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NCID-ZINC04523158

 MMsINC code: MMs02389657
Type: Neutral
Formula: C20H18N6O3
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)/b25-23+,26-24+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.403 g/mol  logS: -4.38016  SlogP: 5.39402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0013818  Sterimol/B1: 2.11087  Sterimol/B2: 2.51224  Sterimol/B3: 2.94518
  Sterimol/B4: 7.02951  Sterimol/L: 21.5604 
 
 Surface and Volume Properties
  Accessible surface: 680.472  Positive charged surface: 405.374  Negative charged surface: 275.098  Volume: 356.25
  Hydrophobic surface: 442.422  Hydrophilic surface: 238.05
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02389658
NCID-ZINC04523158