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PUBCHEM-ZINC00004396

 MMsINC code: MMs02625851
Type: Neutral
Formula: C10H11N5O
SMILES:   O(C)c1ccc(cc1)-c1nc(nc(n1)N)N
InChI:   InChI=1/C10H11N5O/c1-16-7-4-2-6(3-5-7)8-13-9(11)15-10(12)14-8/h2-5H,1H3,(H4,11,12,13,14,15)

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Potential Energy
Epot(MMFF94)=-31.9694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.232 g/mol  logS: -3.83148  SlogP: 0.7116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00501425  Sterimol/B1: 2.37441  Sterimol/B2: 2.37472  Sterimol/B3: 4.28292
  Sterimol/B4: 4.65179  Sterimol/L: 14.1401 
 
 Surface and Volume Properties
  Accessible surface: 434.071  Positive charged surface: 309.395  Negative charged surface: 118.712  Volume: 200.75
  Hydrophobic surface: 224.768  Hydrophilic surface: 209.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.