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PUBCHEM-ZINC05501911

 MMsINC code: MMs03289179
Type: Neutral
Formula: C10H18N4O3
SMILES:   OC(CN(CC)CC)Cn1ccnc1[N+](=O)[O-]
InChI:   InChI=1/C10H18N4O3/c1-3-12(4-2)7-9(15)8-13-6-5-11-10(13)14(16)17/h5-6,9,15H,3-4,7-8H2,1-2H3/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=70.2134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.279 g/mol  logS: -1.62485  SlogP: 0.7604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0848756  Sterimol/B1: 2.43583  Sterimol/B2: 2.97005  Sterimol/B3: 3.29415
  Sterimol/B4: 6.67076  Sterimol/L: 13.3313 
 
 Surface and Volume Properties
  Accessible surface: 454.052  Positive charged surface: 301.85  Negative charged surface: 152.201  Volume: 230.75
  Hydrophobic surface: 275.858  Hydrophilic surface: 178.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03289180
PUBCHEM-ZINC05501911