MMsINC Database Search


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MMsINC code: MMs01092043

Type: Tautomer
Formula: C₁₇H₁₅N₃

SMILES:

n1c2c(ccc1N\N=C(/C)\c1ccccc1)cccc2

InChI:

InChI=1/C17H15N3/c1-13(14-7-3-2-4-8-14)19-20-17-12-11-15-9-5-6-10-16(15)18-17/h2-12H,1H3,(H,18,20)/b19-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4674 kcal/mol

Physical Properties
Molecular Weight: 261.328 g/mol	logS: -4.21287	SlogP: 4.0709	Reactive groups: 0

Topological Properties
Globularity: 0.0224053	Sterimol/B1: 2.12133	Sterimol/B2: 2.74937	Sterimol/B3: 2.88549
Sterimol/B4: 7.32237	Sterimol/L: 16.0446

Surface and Volume Properties
Accessible surface: 517.453	Positive charged surface: 292.296	Negative charged surface: 220.04	Volume: 268.375
Hydrophobic surface: 471.461	Hydrophilic surface: 45.992

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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Parent related molecule:

MMs01092042
CHEMSTAR-ZINC04062441