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NCID-ZINC04802153

 MMsINC code: MMs02407330
Type: Neutral
Formula: C9H12N8O2
SMILES:   O=C(N(N=O)C)NCCNc1ncnc2[nH]cnc12
InChI:   InChI=1/C9H12N8O2/c1-17(16-19)9(18)11-3-2-10-7-6-8(13-4-12-6)15-5-14-7/h4-5H,2-3H2,1H3,(H,11,18)(H2,10,12,13,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.6902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.249 g/mol  logS: -2.0268  SlogP: 0.0876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00875637  Sterimol/B1: 2.37405  Sterimol/B2: 2.51302  Sterimol/B3: 3.63481
  Sterimol/B4: 5.43873  Sterimol/L: 16.4386 
 
 Surface and Volume Properties
  Accessible surface: 486.233  Positive charged surface: 365.758  Negative charged surface: 120.475  Volume: 226.5
  Hydrophobic surface: 301.896  Hydrophilic surface: 184.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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.