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IFLAB-ZINC03912673

 MMsINC code: MMs02007048
Type: Neutral
Formula: C10H16N6O3
SMILES:   OCCN1CCN(CC1)c1ncnc(N)c1[N+](=O)[O-]
InChI:   InChI=1/C10H16N6O3/c11-9-8(16(18)19)10(13-7-12-9)15-3-1-14(2-4-15)5-6-17/h7,17H,1-6H2,(H2,11,12,13)

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Potential Energy
Epot(MMFF94)=109.804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.277 g/mol  logS: -1.19297  SlogP: -0.9187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103277  Sterimol/B1: 2.54508  Sterimol/B2: 3.55105  Sterimol/B3: 3.7167
  Sterimol/B4: 6.68148  Sterimol/L: 14.5099 
 
 Surface and Volume Properties
  Accessible surface: 473.532  Positive charged surface: 358.145  Negative charged surface: 115.387  Volume: 235.25
  Hydrophobic surface: 221.892  Hydrophilic surface: 251.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02007049
IFLAB-ZINC03912673