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ASINEX-ZINC04458510

 MMsINC code: MMs00338779
Type: Neutral
Formula: C13H17N5O3
SMILES:   O=C1N(c2cc(N3CCNCC3)c([N+](=O)[O-])cc2N1C)C
InChI:   InChI=1/C13H17N5O3/c1-15-9-7-11(17-5-3-14-4-6-17)12(18(20)21)8-10(9)16(2)13(15)19/h7-8,14H,3-6H2,1-2H3

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Potential Energy
Epot(MMFF94)=140.543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.311 g/mol  logS: -2.02799  SlogP: 1.0104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0847938  Sterimol/B1: 1.969  Sterimol/B2: 3.57404  Sterimol/B3: 3.60763
  Sterimol/B4: 8.89587  Sterimol/L: 13.8023 
 
 Surface and Volume Properties
  Accessible surface: 491.984  Positive charged surface: 375.972  Negative charged surface: 116.012  Volume: 262.875
  Hydrophobic surface: 342.591  Hydrophilic surface: 149.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00338780
ASINEX-ZINC04458510