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NCID-ZINC03923273

 MMsINC code: MMs02381909
Type: Ionized
Formula: C10H17N4O3+
SMILES:   OC(Cn1ccnc1[N+](=O)[O-])C[NH+]1C(C)C1C
InChI:   InChI=1/C10H16N4O3/c1-7-8(2)13(7)6-9(15)5-12-4-3-11-10(12)14(16)17/h3-4,7-9,15H,5-6H2,1-2H3/p+1/t7-,8+,9-,13-/m1/s1

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Potential Energy
Epot(MMFF94)=67.0656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.271 g/mol  logS: -1.7493  SlogP: -0.9059  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.116223  Sterimol/B1: 2.94138  Sterimol/B2: 3.36271  Sterimol/B3: 4.0501
  Sterimol/B4: 5.40656  Sterimol/L: 13.7073 
 
 Surface and Volume Properties
  Accessible surface: 448.619  Positive charged surface: 311.644  Negative charged surface: 136.974  Volume: 228.25
  Hydrophobic surface: 286.861  Hydrophilic surface: 161.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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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MMs02381908
NCID-ZINC03923273