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ASINEX-ZINC00099006

 MMsINC code: MMs00074570
Type: Neutral
Formula: C10H18N6O
SMILES:   O(N=C(C)C)c1nc(nc(n1)NCC)N(C)C
InChI:   InChI=1/C10H18N6O/c1-6-11-8-12-9(16(4)5)14-10(13-8)17-15-7(2)3/h6H2,1-5H3,(H,11,12,13,14)

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Potential Energy
Epot(MMFF94)=-16.4854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.295 g/mol  logS: -2.81811  SlogP: 1.144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0835834  Sterimol/B1: 2.49137  Sterimol/B2: 3.46536  Sterimol/B3: 3.6902
  Sterimol/B4: 10.2954  Sterimol/L: 12.2768 
 
 Surface and Volume Properties
  Accessible surface: 527.129  Positive charged surface: 430.92  Negative charged surface: 96.2088  Volume: 241.5
  Hydrophobic surface: 408.493  Hydrophilic surface: 118.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.