MMsINC Database Search


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MMsINC code: MMs02328549

Type: Neutral
Formula: C₁₄H₁₁N₃

SMILES:

n1c(c2c(nc1N)cccc2)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.1147 kcal/mol

Physical Properties
Molecular Weight: 221.263 g/mol	logS: -4.85222	SlogP: 2.879	Reactive groups: 0

Topological Properties
Globularity: 0.0501314	Sterimol/B1: 2.82344	Sterimol/B2: 2.86029	Sterimol/B3: 4.88297
Sterimol/B4: 5.82054	Sterimol/L: 12.5418

Surface and Volume Properties
Accessible surface: 437.727	Positive charged surface: 252.943	Negative charged surface: 176.66	Volume: 217.125
Hydrophobic surface: 321.694	Hydrophilic surface: 116.033

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.