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IFLAB-ZINC03946857

 MMsINC code: MMs02007140
Type: Neutral
Formula: C12H13N5O
SMILES:   O=C1N=C(N\N=C\c2cc(ccc2)C)C(=NN1)C
InChI:   InChI=1/C12H13N5O/c1-8-4-3-5-10(6-8)7-13-16-11-9(2)15-17-12(18)14-11/h3-7H,1-2H3,(H2,14,16,17,18)/b13-7+

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Potential Energy
Epot(MMFF94)=84.3711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.27 g/mol  logS: -3.26171  SlogP: 1.41612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00649884  Sterimol/B1: 2.10415  Sterimol/B2: 2.51231  Sterimol/B3: 3.05789
  Sterimol/B4: 6.03291  Sterimol/L: 15.1512 
 
 Surface and Volume Properties
  Accessible surface: 483.56  Positive charged surface: 287.42  Negative charged surface: 196.14  Volume: 229.125
  Hydrophobic surface: 311.171  Hydrophilic surface: 172.389
 
 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.