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PUBCHEM-ZINC06412232

 MMsINC code: MMs03715431
Type: Neutral
Formula: C9H11N5O2
SMILES:   OC(=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)/t5-,6-/m1/s1

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Potential Energy
Epot(MMFF94)=41.6479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.22 g/mol  logS: -1.91918  SlogP: -0.3114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143752  Sterimol/B1: 2.31864  Sterimol/B2: 2.52642  Sterimol/B3: 4.12114
  Sterimol/B4: 6.53252  Sterimol/L: 10.956 
 
 Surface and Volume Properties
  Accessible surface: 414.756  Positive charged surface: 289.812  Negative charged surface: 124.944  Volume: 196.125
  Hydrophobic surface: 158.67  Hydrophilic surface: 256.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03715432
PUBCHEM-ZINC06412232