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NCID-ZINC05640632

 MMsINC code: MMs02481856
Type: Neutral
Formula: C12H13N5O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2N=Cn3ncnc3-c2cc1
InChI:   InChI=1/C12H13N5O4/c18-3-7-8(19)9(20)12(21-7)16-2-1-6-10(16)14-5-17-11(6)13-4-15-17/h1-2,4-5,7-9,12,18-20H,3H2/t7-,8+,9-,12+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.267 g/mol  logS: -1.33285  SlogP: -1.0249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614504  Sterimol/B1: 2.4652  Sterimol/B2: 3.05227  Sterimol/B3: 3.68208
  Sterimol/B4: 5.99095  Sterimol/L: 14.6933 
 
 Surface and Volume Properties
  Accessible surface: 472.22  Positive charged surface: 330.181  Negative charged surface: 142.039  Volume: 246
  Hydrophobic surface: 207.612  Hydrophilic surface: 264.608
 
 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: no related molecules available.