MMsINC Database Search


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MMsINC code: MMs03568983

Type: Neutral
Formula: C₁₇H₁₅N₃

SMILES:

n1ccccc1N\N=C(/C)\c1cc2c(cc1)cccc2

InChI:

InChI=1/C17H15N3/c1-13(19-20-17-8-4-5-11-18-17)15-10-9-14-6-2-3-7-16(14)12-15/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)=97.295 kcal/mol

Physical Properties
Molecular Weight: 261.328 g/mol	logS: -4.24407	SlogP: 4.0709	Reactive groups: 0

Topological Properties
Globularity: 0.0384789	Sterimol/B1: 2.01256	Sterimol/B2: 2.76215	Sterimol/B3: 3.336
Sterimol/B4: 7.84386	Sterimol/L: 15.9482

Surface and Volume Properties
Accessible surface: 517.111	Positive charged surface: 304.135	Negative charged surface: 202.682	Volume: 267.5
Hydrophobic surface: 475.729	Hydrophilic surface: 41.382

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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Ions/Tautomers related molecules: no related molecules available.