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PUBCHEM-ZINC05828057

 MMsINC code: MMs03403629
Type: Neutral
Formula: C12H14N6O3
SMILES:   O1C(C#C)(CO)C(O)CC1n1c2nc(ncc2nc1N)N
InChI:   InChI=1/C12H14N6O3/c1-2-12(5-19)7(20)3-8(21-12)18-9-6(16-11(18)14)4-15-10(13)17-9/h1,4,7-8,19-20H,3,5H2,(H2,14,16)(H2,13,15,17)/t7-,8+,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.3752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.283 g/mol  logS: -2.89874  SlogP: -1.26969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125184  Sterimol/B1: 2.469  Sterimol/B2: 2.69047  Sterimol/B3: 5.26921
  Sterimol/B4: 7.8698  Sterimol/L: 13.1736 
 
 Surface and Volume Properties
  Accessible surface: 503.993  Positive charged surface: 352.991  Negative charged surface: 151.002  Volume: 252.125
  Hydrophobic surface: 218.432  Hydrophilic surface: 285.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.