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RSCI-ZINC00159647

 MMsINC code: MMs03911536
Type: Ionized
Formula: C10H15N6+
SMILES:   [NH+]1(CCN(CC1)c1nc(N)c(cn1)C#N)C
InChI:   InChI=1/C10H14N6/c1-15-2-4-16(5-3-15)10-13-7-8(6-11)9(12)14-10/h7H,2-5H2,1H3,(H2,12,13,14)/p+1

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Potential Energy
Epot(MMFF94)=31.2949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.272 g/mol  logS: -1.2223  SlogP: -1.73482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0608695  Sterimol/B1: 2.53724  Sterimol/B2: 3.78676  Sterimol/B3: 4.12385
  Sterimol/B4: 4.37274  Sterimol/L: 14.6417 
 
 Surface and Volume Properties
  Accessible surface: 442.137  Positive charged surface: 371.549  Negative charged surface: 70.5886  Volume: 216.125
  Hydrophobic surface: 216.046  Hydrophilic surface: 226.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:


MMs03911535
RSCI-ZINC00159647