MMsINC Database Search


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MMsINC code: MMs03310487

Type: Neutral
Formula: C₁₅H₁₃N₃

SMILES:

n1ccc2c(cccc2)c1NCc1cccnc1

InChI:

InChI=1/C15H13N3/c1-2-6-14-13(5-1)7-9-17-15(14)18-11-12-4-3-8-16-10-12/h1-10H,11H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5824 kcal/mol

Physical Properties
Molecular Weight: 235.29 g/mol	logS: -2.6221	SlogP: 3.5083	Reactive groups: 0

Topological Properties
Globularity: 0.0560551	Sterimol/B1: 3.0479	Sterimol/B2: 3.49056	Sterimol/B3: 3.74488
Sterimol/B4: 6.99191	Sterimol/L: 14.4743

Surface and Volume Properties
Accessible surface: 470.806	Positive charged surface: 311.292	Negative charged surface: 148.443	Volume: 236.25
Hydrophobic surface: 429.255	Hydrophilic surface: 41.551

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.