MMsINC Database Search


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MMsINC code: MMs02814555

Type: Neutral
Formula: C₁₄H₁₁N₃

SMILES:

n1c(cc2c(cccc2)c1N)-c1cccnc1

InChI:

InChI=1/C14H11N3/c15-14-12-6-2-1-4-10(12)8-13(17-14)11-5-3-7-16-9-11/h1-9H,(H2,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0106 kcal/mol

Physical Properties
Molecular Weight: 221.263 g/mol	logS: -3.1738	SlogP: 2.879	Reactive groups: 0

Topological Properties
Globularity: 4.99732e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10322	Sterimol/B3: 2.77006
Sterimol/B4: 6.54048	Sterimol/L: 14.199

Surface and Volume Properties
Accessible surface: 430.005	Positive charged surface: 258.339	Negative charged surface: 155.059	Volume: 217.125
Hydrophobic surface: 334.417	Hydrophilic surface: 95.588

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.