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ENAMINE-ZINC00089340

 MMsINC code: MMs01223634
Type: Neutral
Formula: C9H13N5O
SMILES:   O(C)c1cc(NC(NC(N)=N)=N)ccc1
InChI:   InChI=1/C9H13N5O/c1-15-7-4-2-3-6(5-7)13-9(12)14-8(10)11/h2-5H,1H3,(H6,10,11,12,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.5003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.237 g/mol  logS: -2.21461  SlogP: 0.52494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0387949  Sterimol/B1: 2.28685  Sterimol/B2: 2.50924  Sterimol/B3: 3.41462
  Sterimol/B4: 6.30891  Sterimol/L: 13.5873 
 
 Surface and Volume Properties
  Accessible surface: 422.863  Positive charged surface: 303.859  Negative charged surface: 119.004  Volume: 196.375
  Hydrophobic surface: 220.175  Hydrophilic surface: 202.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 3  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


MMs01223635
ENAMINE-ZINC00089340