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NCID-ZINC01692177

 MMsINC code: MMs02323995
Type: Neutral
Formula: C13H21N5O2
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)C)CN(CC)CC)C
InChI:   InChI=1/C13H21N5O2/c1-6-18(7-2)8-9-14-11-10(15(9)3)12(19)17(5)13(20)16(11)4/h6-8H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-1.11378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.344 g/mol  logS: -1.04602  SlogP: 1.5293  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0970043  Sterimol/B1: 3.06719  Sterimol/B2: 3.16709  Sterimol/B3: 4.27461
  Sterimol/B4: 6.29531  Sterimol/L: 14.238 
 
 Surface and Volume Properties
  Accessible surface: 508.67  Positive charged surface: 410.266  Negative charged surface: 98.4037  Volume: 272.75
  Hydrophobic surface: 372.075  Hydrophilic surface: 136.595
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02323996
NCID-ZINC01692177