MMsINC Database Search


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MMsINC code: MMs02301751

Type: Neutral
Formula: C₁₇H₁₅N₃O

SMILES:

O=C(Nc1cc2c(nc(cc2N)C)cc1)c1ccccc1

InChI:

InChI=1/C17H15N3O/c1-11-9-15(18)14-10-13(7-8-16(14)19-11)20-17(21)12-5-3-2-4-6-12/h2-10H,1H3,(H2,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9094 kcal/mol

Physical Properties
Molecular Weight: 277.327 g/mol	logS: -3.97768	SlogP: 3.37772	Reactive groups: 0

Topological Properties
Globularity: 0.0134599	Sterimol/B1: 2.56785	Sterimol/B2: 2.73126	Sterimol/B3: 3.582
Sterimol/B4: 5.52345	Sterimol/L: 17.2868

Surface and Volume Properties
Accessible surface: 522.229	Positive charged surface: 303.245	Negative charged surface: 213.674	Volume: 272.375
Hydrophobic surface: 413.517	Hydrophilic surface: 108.712

Pharmacophoric Properties
Hydrogen bond donors: 2	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.