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PUBCHEM-ZINC03160721

 MMsINC code: MMs03003349
Type: Neutral
Formula: C9H12N4O2
SMILES:   O=C1N(N(C)C)C(=O)CC1n1ccnc1
InChI:   InChI=1/C9H12N4O2/c1-11(2)13-8(14)5-7(9(13)15)12-4-3-10-6-12/h3-4,6-7H,5H2,1-2H3/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=37.6306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.221 g/mol  logS: -0.14063  SlogP: -0.2448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128326  Sterimol/B1: 2.2035  Sterimol/B2: 3.53087  Sterimol/B3: 4.02317
  Sterimol/B4: 5.2571  Sterimol/L: 12.5773 
 
 Surface and Volume Properties
  Accessible surface: 393.722  Positive charged surface: 290.112  Negative charged surface: 103.611  Volume: 192.25
  Hydrophobic surface: 288.828  Hydrophilic surface: 104.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.