MMsINC Database Search


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MMsINC code: MMs00075710

Type: Neutral
Formula: C₁₅H₁₃N₃

SMILES:

n1cnc2c(cccc2)c1Nc1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2418 kcal/mol

Physical Properties
Molecular Weight: 235.29 g/mol	logS: -4.53992	SlogP: 3.68182	Reactive groups: 0

Topological Properties
Globularity: 0.0321006	Sterimol/B1: 2.25335	Sterimol/B2: 2.95614	Sterimol/B3: 3.61801
Sterimol/B4: 6.08987	Sterimol/L: 14.222

Surface and Volume Properties
Accessible surface: 457.898	Positive charged surface: 277.254	Negative charged surface: 175.533	Volume: 234.75
Hydrophobic surface: 385.622	Hydrophilic surface: 72.276

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.