MMsINC Database Search


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MMsINC code: MMs02555410

Type: Tautomer
Formula: C₁₄H₁₃N₃

SMILES:

[nH]1c2c(nc1Nc1ccc(cc1)C)cccc2

InChI:

InChI=1/C14H13N3/c1-10-6-8-11(9-7-10)15-14-16-12-4-2-3-5-13(12)17-14/h2-9H,1H3,(H2,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.768 kcal/mol

Physical Properties
Molecular Weight: 223.279 g/mol	logS: -4.50056	SlogP: 3.61492	Reactive groups: 0

Topological Properties
Globularity: 0.0174332	Sterimol/B1: 2.51365	Sterimol/B2: 2.72342	Sterimol/B3: 2.88163
Sterimol/B4: 5.30769	Sterimol/L: 14.9402

Surface and Volume Properties
Accessible surface: 453.977	Positive charged surface: 278.442	Negative charged surface: 175.535	Volume: 226.25
Hydrophobic surface: 384.382	Hydrophilic surface: 69.595

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Parent related molecule:

MMs02555409
OTAVA-ZINC00580198