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NCID-ZINC04783113

MMsINC code: MMs02405580

Type: Neutral
Formula: C12H17N5O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2nc(ncc2nc1)N(C)C
InChI:   InChI=1/C12H17N5O4/c1-16(2)12-13-3-6-10(15-12)17(5-14-6)11-9(20)8(19)7(4-18)21-11/h3,5,7-9,11,18-20H,4H2,1-2H3/t7-,8+,9+,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=95.6571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.299 g/mol  logS: -1.45969  SlogP: -1.4007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489671  Sterimol/B1: 3.22675  Sterimol/B2: 3.28333  Sterimol/B3: 4.50865
  Sterimol/B4: 5.16445  Sterimol/L: 15.0442 
 
 Surface and Volume Properties
  Accessible surface: 507.913  Positive charged surface: 425.177  Negative charged surface: 82.736  Volume: 261
  Hydrophobic surface: 316.136  Hydrophilic surface: 191.777
 
 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


MMs02405581
NCID-ZINC04783113