MMsINC Database Search


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MMsINC code: MMs00140207

Type: Tautomer
Formula: C₁₅H₁₅N₃

SMILES:

n1c2cc(N)ccc2n(Cc2ccccc2)c1C

InChI:

InChI=1/C15H15N3/c1-11-17-14-9-13(16)7-8-15(14)18(11)10-12-5-3-2-4-6-12/h2-9H,10,16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4538 kcal/mol

Physical Properties
Molecular Weight: 237.306 g/mol	logS: -3.17966	SlogP: 3.24162	Reactive groups: 0

Topological Properties
Globularity: 0.108369	Sterimol/B1: 2.4826	Sterimol/B2: 3.08202	Sterimol/B3: 3.81836
Sterimol/B4: 8.14955	Sterimol/L: 13.2349

Surface and Volume Properties
Accessible surface: 458.878	Positive charged surface: 276.767	Negative charged surface: 182.111	Volume: 244.375
Hydrophobic surface: 362.519	Hydrophilic surface: 96.359

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs00140206
ASINEX-ZINC00577441