MMsINC Database Search


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MMsINC code: MMs01310508

Type: Neutral
Formula: C₁₅H₁₃N₃

SMILES:

N=1\C(=N\c2ccc(cc2)C)\c2c(cccc2)C=1N

InChI:

InChI=1/C15H13N3/c1-10-6-8-11(9-7-10)17-15-13-5-3-2-4-12(13)14(16)18-15/h2-9H,1H3,(H2,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8192 kcal/mol

Physical Properties
Molecular Weight: 235.29 g/mol	logS: -4.63403	SlogP: 2.79222	Reactive groups: 0

Topological Properties
Globularity: 0.0688988	Sterimol/B1: 3.35213	Sterimol/B2: 3.3885	Sterimol/B3: 4.38991
Sterimol/B4: 4.70083	Sterimol/L: 13.7435

Surface and Volume Properties
Accessible surface: 452.248	Positive charged surface: 274.356	Negative charged surface: 177.892	Volume: 236.875
Hydrophobic surface: 335.044	Hydrophilic surface: 117.204

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.