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NCID-ZINC04771749

 MMsINC code: MMs02402835
Type: Neutral
Formula: C6H10N4O
SMILES:   O=C1NC(=NC(N)=C1CC)N
InChI:   InChI=1/C6H10N4O/c1-2-3-4(7)9-6(8)10-5(3)11/h2H2,1H3,(H5,7,8,9,10,11)

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Potential Energy
Epot(MMFF94)=-34.0283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.173 g/mol  logS: -1.1921  SlogP: -0.9888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762881  Sterimol/B1: 2.18643  Sterimol/B2: 3.51604  Sterimol/B3: 3.61292
  Sterimol/B4: 4.93735  Sterimol/L: 10.711 
 
 Surface and Volume Properties
  Accessible surface: 332.237  Positive charged surface: 236.137  Negative charged surface: 96.1003  Volume: 140.875
  Hydrophobic surface: 86.8406  Hydrophilic surface: 245.3964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.