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NCID-ZINC01663967

 MMsINC code: MMs02300279
Type: Ionized
Formula: C9H14N5O+
SMILES:   O(CC[NH+](C)C)c1ncnc2[nH]cnc12
InChI:   InChI=1/C9H13N5O/c1-14(2)3-4-15-9-7-8(11-5-10-7)12-6-13-9/h5-6H,3-4H2,1-2H3,(H,10,11,12,13)/p+1

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Potential Energy
Epot(MMFF94)=30.8192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.245 g/mol  logS: -1.70708  SlogP: -1.1238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0830452  Sterimol/B1: 2.10975  Sterimol/B2: 4.54911  Sterimol/B3: 4.80702
  Sterimol/B4: 4.82223  Sterimol/L: 12.7969 
 
 Surface and Volume Properties
  Accessible surface: 432.951  Positive charged surface: 388.768  Negative charged surface: 44.1828  Volume: 201.625
  Hydrophobic surface: 252.994  Hydrophilic surface: 179.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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:


MMs02300278
NCID-ZINC01663967