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NCID-ZINC04983681

 MMsINC code: MMs02423933
Type: Neutral
Formula: C10H13N5O3
SMILES:   O1C(C(O)CC1CO)c1n[nH]c2c1ncnc2N
InChI:   InChI=1/C10H13N5O3/c11-10-8-6(12-3-13-10)7(14-15-8)9-5(17)1-4(2-16)18-9/h3-5,9,16-17H,1-2H2,(H,14,15)(H2,11,12,13)/t4-,5+,9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.8066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.246 g/mol  logS: -0.78605  SlogP: -0.7862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11262  Sterimol/B1: 2.097  Sterimol/B2: 2.40394  Sterimol/B3: 5.39115
  Sterimol/B4: 5.43801  Sterimol/L: 13.7947 
 
 Surface and Volume Properties
  Accessible surface: 449.118  Positive charged surface: 348.261  Negative charged surface: 100.857  Volume: 216.375
  Hydrophobic surface: 166.778  Hydrophilic surface: 282.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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.