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CHEMBRIDGE-ZINC00528815

 MMsINC code: MMs00631193
Type: Ionized
Formula: C10H16N5O2+
SMILES:   O(C)c1ccc(OC)cc1NC(NC(=[NH2+])N)=N
InChI:   InChI=1/C10H15N5O2/c1-16-6-3-4-8(17-2)7(5-6)14-10(13)15-9(11)12/h3-5H,1-2H3,(H6,11,12,13,14,15)/p+1

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Potential Energy
Epot(MMFF94)=-73.3646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.271 g/mol  logS: -2.2406  SlogP: -1.28613  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0148431  Sterimol/B1: 2.4221  Sterimol/B2: 2.43247  Sterimol/B3: 2.87904
  Sterimol/B4: 7.08626  Sterimol/L: 14.8735 
 
 Surface and Volume Properties
  Accessible surface: 470.055  Positive charged surface: 381.918  Negative charged surface: 88.1369  Volume: 225.375
  Hydrophobic surface: 269.842  Hydrophilic surface: 200.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 3
  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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Parent related molecule:


MMs00631192
CHEMBRIDGE-ZINC00528815