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NCID-ZINC01658544

 MMsINC code: MMs02296419
Type: Neutral
Formula: C11H13N7O3
SMILES:   O=C1NC=Nc2n(ncc12)Cc1nnn(c1)COCCO
InChI:   InChI=1/C11H13N7O3/c19-1-2-21-7-17-4-8(15-16-17)5-18-10-9(3-14-18)11(20)13-6-12-10/h3-4,6,19H,1-2,5,7H2,(H,12,13,20)

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Potential Energy
Epot(MMFF94)=51.837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.271 g/mol  logS: -0.14577  SlogP: -0.5747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0569063  Sterimol/B1: 2.21391  Sterimol/B2: 2.44032  Sterimol/B3: 4.73093
  Sterimol/B4: 5.92957  Sterimol/L: 16.5323 
 
 Surface and Volume Properties
  Accessible surface: 526.291  Positive charged surface: 375.187  Negative charged surface: 151.104  Volume: 249.875
  Hydrophobic surface: 261.13  Hydrophilic surface: 265.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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.