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PUBCHEM-ZINC01574901

 MMsINC code: MMs02815036
Type: Neutral
Formula: C9H11N5O3
SMILES:   O1CC(O)C(O)C1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C9H11N5O3/c10-7-5-8(12-2-11-7)14(3-13-5)9-6(16)4(15)1-17-9/h2-4,6,9,15-16H,1H2,(H2,10,11,12)/t4-,6-,9+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.6687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.219 g/mol  logS: -1.16522  SlogP: -1.2454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0969269  Sterimol/B1: 2.53619  Sterimol/B2: 3.13729  Sterimol/B3: 3.93913
  Sterimol/B4: 5.93243  Sterimol/L: 12.8946 
 
 Surface and Volume Properties
  Accessible surface: 418.704  Positive charged surface: 340.321  Negative charged surface: 78.3826  Volume: 199.875
  Hydrophobic surface: 169.785  Hydrophilic surface: 248.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02815037
PUBCHEM-ZINC01574901