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ENAMINE-ZINC04829835

 MMsINC code: MMs01554811
Type: Tautomer
Formula: C10H14N5O3+
SMILES:   O=C1N(C)C(=O)N(c2[nH+]cn(c12)C(C(=O)N)C)C
InChI:   InChI=1/C10H13N5O3/c1-5(7(11)16)15-4-12-8-6(15)9(17)14(3)10(18)13(8)2/h4-5H,1-3H3,(H2,11,16)/p+1/t5-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.65093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.254 g/mol  logS: -1.26971  SlogP: -0.9142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0839624  Sterimol/B1: 2.05675  Sterimol/B2: 4.31739  Sterimol/B3: 4.4408
  Sterimol/B4: 4.93351  Sterimol/L: 12.6279 
 
 Surface and Volume Properties
  Accessible surface: 443.38  Positive charged surface: 347.412  Negative charged surface: 95.9674  Volume: 223.625
  Hydrophobic surface: 209.627  Hydrophilic surface: 233.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 3
  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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Parent related molecule:


MMs01554810
ENAMINE-ZINC04829835