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NCID-ZINC01728211

 MMsINC code: MMs02351638
Type: Neutral
Formula: C10H13N5O
SMILES:   O=C1N=C(NCC=C(C)C)c2[nH]cnc2N1
InChI:   InChI=1/C10H13N5O/c1-6(2)3-4-11-8-7-9(13-5-12-7)15-10(16)14-8/h3,5H,4H2,1-2H3,(H3,11,12,13,14,15,16)

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Potential Energy
Epot(MMFF94)=-16.9011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.248 g/mol  logS: -2.2581  SlogP: 1.2576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455149  Sterimol/B1: 2.25112  Sterimol/B2: 3.93986  Sterimol/B3: 4.00186
  Sterimol/B4: 5.60006  Sterimol/L: 13.1244 
 
 Surface and Volume Properties
  Accessible surface: 440.909  Positive charged surface: 306.386  Negative charged surface: 134.523  Volume: 205.125
  Hydrophobic surface: 245.406  Hydrophilic surface: 195.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.