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IBS-ZINC00001505

 MMsINC code: MMs01728247
Type: Neutral
Formula: C9H13N5O4
SMILES:   O=C1NC(=Nc2n(cnc12)COC(CO)CO)N
InChI:   InChI=1/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.2739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.234 g/mol  logS: -0.54413  SlogP: -1.8336  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0644474  Sterimol/B1: 2.41453  Sterimol/B2: 3.63485  Sterimol/B3: 3.7713
  Sterimol/B4: 6.01305  Sterimol/L: 13.434 
 
 Surface and Volume Properties
  Accessible surface: 464.24  Positive charged surface: 360.079  Negative charged surface: 104.161  Volume: 213.5
  Hydrophobic surface: 189.513  Hydrophilic surface: 274.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.