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PUBCHEM-ZINC06412232

 MMsINC code: MMs03715432
Type: Ionized
Formula: C9H10N5O2-
SMILES:   O=C([O-])C(NC1=NC=NC2=NC=NC12)CC
InChI:   InChI=1/C9H11N5O2/c1-2-5(9(15)16)14-8-6-7(11-3-10-6)12-4-13-8/h3-6H,2H2,1H3,(H,15,16)(H,10,11,12,13,14)/p-1/t5-,6-/m1/s1

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Potential Energy
Epot(MMFF94)=39.7643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.212 g/mol  logS: -2.17963  SlogP: -1.6461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.241146  Sterimol/B1: 2.50204  Sterimol/B2: 2.8073  Sterimol/B3: 4.48543
  Sterimol/B4: 5.98725  Sterimol/L: 11.1804 
 
 Surface and Volume Properties
  Accessible surface: 401.188  Positive charged surface: 254.595  Negative charged surface: 146.593  Volume: 195
  Hydrophobic surface: 161.671  Hydrophilic surface: 239.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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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MMs03715431
PUBCHEM-ZINC06412232