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PUBCHEM-ZINC06379727

 MMsINC code: MMs03693058
Type: Ionized
Formula: C11H14N5O2-
SMILES:   O=C([O-])C(NC1=NC=NC2=NC=NC12)CCCC
InChI:   InChI=1/C11H15N5O2/c1-2-3-4-7(11(17)18)16-10-8-9(13-5-12-8)14-6-15-10/h5-8H,2-4H2,1H3,(H,17,18)(H,12,13,14,15,16)/p-1/t7-,8+/m1/s1

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Potential Energy
Epot(MMFF94)=39.6285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.266 g/mol  logS: -3.21007  SlogP: -0.8659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104019  Sterimol/B1: 2.69153  Sterimol/B2: 2.74321  Sterimol/B3: 3.69675
  Sterimol/B4: 7.48352  Sterimol/L: 13.4014 
 
 Surface and Volume Properties
  Accessible surface: 468.571  Positive charged surface: 313.328  Negative charged surface: 155.243  Volume: 229.375
  Hydrophobic surface: 223.646  Hydrophilic surface: 244.925
 
 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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Parent related molecule:


MMs03693057
PUBCHEM-ZINC06379727