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NCID-ZINC05545088

 MMsINC code: MMs02473538
Type: Neutral
Formula: C9H11N5O2
SMILES:   O1CCCC1n1ncc2c1N=C(NC2=O)N
InChI:   InChI=1/C9H11N5O2/c10-9-12-7-5(8(15)13-9)4-11-14(7)6-2-1-3-16-6/h4,6H,1-3H2,(H3,10,12,13,15)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=11.8616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.22 g/mol  logS: -1.35572  SlogP: -0.0228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618357  Sterimol/B1: 2.54024  Sterimol/B2: 3.03082  Sterimol/B3: 3.28722
  Sterimol/B4: 6.78581  Sterimol/L: 11.9294 
 
 Surface and Volume Properties
  Accessible surface: 413.739  Positive charged surface: 299.407  Negative charged surface: 114.332  Volume: 193.625
  Hydrophobic surface: 222.167  Hydrophilic surface: 191.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.