MMsINC Database Search


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MMsINC code: MMs00088797

Type: Neutral
Formula: C₁₆H₁₅N₃

SMILES:

n1ccccc1CNc1nc2c(cccc2)c(c1)C

InChI:

InChI=1/C16H15N3/c1-12-10-16(18-11-13-6-4-5-9-17-13)19-15-8-3-2-7-14(12)15/h2-10H,11H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0485 kcal/mol

Physical Properties
Molecular Weight: 249.317 g/mol	logS: -3.21774	SlogP: 3.81672	Reactive groups: 0

Topological Properties
Globularity: 0.0429549	Sterimol/B1: 2.14516	Sterimol/B2: 3.58099	Sterimol/B3: 3.65856
Sterimol/B4: 7.41696	Sterimol/L: 16.2331

Surface and Volume Properties
Accessible surface: 498.407	Positive charged surface: 309.846	Negative charged surface: 183.25	Volume: 254.125
Hydrophobic surface: 433.869	Hydrophilic surface: 64.538

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.