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NCID-ZINC01571792

 MMsINC code: MMs02231764
Type: Ionized
Formula: C11H11N6O3-
SMILES:   O1C(CC#N)C(O)C([O-])C1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C11H11N6O3/c12-2-1-5-7(18)8(19)11(20-5)17-4-16-6-9(13)14-3-15-10(6)17/h3-5,7-8,11,18H,1H2,(H2,13,14,15)/q-1/t5-,7+,8-,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.5144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.248 g/mol  logS: -1.49603  SlogP: -0.524916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149802  Sterimol/B1: 3.08374  Sterimol/B2: 4.36098  Sterimol/B3: 4.90784
  Sterimol/B4: 5.35827  Sterimol/L: 13.2939 
 
 Surface and Volume Properties
  Accessible surface: 466.423  Positive charged surface: 307.656  Negative charged surface: 158.767  Volume: 234.125
  Hydrophobic surface: 153.438  Hydrophilic surface: 312.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 1  Basic groups: 0
  Chiral centers: 4
 
 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:


MMs02231763
NCID-ZINC01571792