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IFLAB-ZINC03912494

 MMsINC code: MMs02007011
Type: Neutral
Formula: C7H11N5O3
SMILES:   OC(CNc1ncnc(N)c1[N+](=O)[O-])C
InChI:   InChI=1/C7H11N5O3/c1-4(13)2-9-7-5(12(14)15)6(8)10-3-11-7/h3-4,13H,2H2,1H3,(H3,8,9,10,11)/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=35.2233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.197 g/mol  logS: -1.3425  SlogP: -0.2403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370113  Sterimol/B1: 2.8702  Sterimol/B2: 2.90509  Sterimol/B3: 4.4485
  Sterimol/B4: 4.75322  Sterimol/L: 13.0392 
 
 Surface and Volume Properties
  Accessible surface: 410.149  Positive charged surface: 263.566  Negative charged surface: 146.583  Volume: 182
  Hydrophobic surface: 127.264  Hydrophilic surface: 282.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.