MMsINC Database Search


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MMsINC code: MMs02312332

Type: Neutral
Formula: C₁₃H₁₃N₃

SMILES:

Nc1ccc(cc1)CN=C1C=CC(=N)C=C1

InChI:

InChI=1/C13H13N3/c14-11-3-1-10(2-4-11)9-16-13-7-5-12(15)6-8-13/h1-8,15H,9,14H2/b15-12-,16-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.719 kcal/mol

Physical Properties
Molecular Weight: 211.268 g/mol	logS: -3.19803	SlogP: 2.62197	Reactive groups: 0

Topological Properties
Globularity: 0.0839068	Sterimol/B1: 2.9307	Sterimol/B2: 3.06032	Sterimol/B3: 3.84359
Sterimol/B4: 4.73788	Sterimol/L: 14.3526

Surface and Volume Properties
Accessible surface: 444.497	Positive charged surface: 263.372	Negative charged surface: 181.125	Volume: 218.625
Hydrophobic surface: 292.262	Hydrophilic surface: 152.235

Pharmacophoric Properties
Hydrogen bond donors: 2	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.