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NCID-ZINC01652891

 MMsINC code: MMs02292023
Type: Neutral
Formula: C10H16N5O+
SMILES:   O(C)c1nc(nc2[n+](cn(c12)C)C)N(C)C
InChI:   InChI=1/C10H16N5O/c1-13(2)10-11-8-7(9(12-10)16-5)14(3)6-15(8)4/h6H,1-5H3/q+1

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Potential Energy
Epot(MMFF94)=14.1419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.272 g/mol  logS: -2.12636  SlogP: 0.5858  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346671  Sterimol/B1: 2.51293  Sterimol/B2: 2.51872  Sterimol/B3: 4.58969
  Sterimol/B4: 6.67939  Sterimol/L: 12.0147 
 
 Surface and Volume Properties
  Accessible surface: 447.059  Positive charged surface: 442.752  Negative charged surface: 4.30742  Volume: 223
  Hydrophobic surface: 341.485  Hydrophilic surface: 105.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules: no related molecules available.