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PUBCHEM-ZINC03595130

 MMsINC code: MMs03018301
Type: Neutral
Formula: C11H12N6O3
SMILES:   O1C(CO)C(C#N)C(O)C1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C11H12N6O3/c12-1-5-6(2-18)20-11(8(5)19)17-4-16-7-9(13)14-3-15-10(7)17/h3-6,8,11,18-19H,2H2,(H2,13,14,15)/t5-,6-,8-,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.4013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.256 g/mol  logS: -1.29907  SlogP: -1.10562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0699362  Sterimol/B1: 2.24003  Sterimol/B2: 2.8551  Sterimol/B3: 4.05156
  Sterimol/B4: 5.60172  Sterimol/L: 13.5957 
 
 Surface and Volume Properties
  Accessible surface: 473.487  Positive charged surface: 337.559  Negative charged surface: 135.928  Volume: 237.375
  Hydrophobic surface: 154.635  Hydrophilic surface: 318.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03018302
PUBCHEM-ZINC03595130