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PUBCHEM-ZINC05386792

 MMsINC code: MMs03255125
Type: Neutral
Formula: C9H11N5O2
SMILES:   O=C1N(CC)C(=O)N(c2n[nH]nc12)C1CC1
InChI:   InChI=1/C9H11N5O2/c1-2-13-8(15)6-7(11-12-10-6)14(9(13)16)5-3-4-5/h5H,2-4H2,1H3,(H,10,11,12)

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Potential Energy
Epot(MMFF94)=44.0113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.22 g/mol  logS: -1.02599  SlogP: 0.3692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.086733  Sterimol/B1: 2.11856  Sterimol/B2: 3.35815  Sterimol/B3: 3.70648
  Sterimol/B4: 5.59252  Sterimol/L: 11.2358 
 
 Surface and Volume Properties
  Accessible surface: 395.222  Positive charged surface: 255.453  Negative charged surface: 139.769  Volume: 193.875
  Hydrophobic surface: 174.172  Hydrophilic surface: 221.05
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.