MMsINC Database Search


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MMsINC code: MMs02609135

Type: Neutral
Formula: C₁₇H₁₅N₃

SMILES:

n1cc(cnc1Nc1ccccc1)-c1ccc(cc1)C

InChI:

InChI=1/C17H15N3/c1-13-7-9-14(10-8-13)15-11-18-17(19-12-15)20-16-5-3-2-4-6-16/h2-12H,1H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.787 kcal/mol

Physical Properties
Molecular Weight: 261.328 g/mol	logS: -5.4101	SlogP: 4.19562	Reactive groups: 0

Topological Properties
Globularity: 0.0133465	Sterimol/B1: 2.55622	Sterimol/B2: 2.90613	Sterimol/B3: 3.36273
Sterimol/B4: 4.95027	Sterimol/L: 17.1497

Surface and Volume Properties
Accessible surface: 510.385	Positive charged surface: 307.465	Negative charged surface: 192.083	Volume: 265.5
Hydrophobic surface: 460.853	Hydrophilic surface: 49.532

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.