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NCID-ZINC01635500

 MMsINC code: MMs02279220
Type: Neutral
Formula: C8H15N5O
SMILES:   O(C)c1nc(nc(n1)NCC)NCC
InChI:   InChI=1/C8H15N5O/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13)

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Potential Energy
Epot(MMFF94)=-63.5037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.242 g/mol  logS: -2.55314  SlogP: 0.7438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0248917  Sterimol/B1: 2.10254  Sterimol/B2: 2.37511  Sterimol/B3: 2.37579
  Sterimol/B4: 7.84608  Sterimol/L: 14.356 
 
 Surface and Volume Properties
  Accessible surface: 441.894  Positive charged surface: 360.519  Negative charged surface: 81.3749  Volume: 196.125
  Hydrophobic surface: 269.363  Hydrophilic surface: 172.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.