MMsINC Database Search


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MMsINC code: MMs02636553

Type: Neutral
Formula: C₁₇H₁₅N₃O

SMILES:

O\N=C\c1cn(nc1-c1ccc(cc1)C)-c1ccccc1

InChI:

InChI=1/C17H15N3O/c1-13-7-9-14(10-8-13)17-15(11-18-21)12-20(19-17)16-5-3-2-4-6-16/h2-12,21H,1H3/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3632 kcal/mol

Physical Properties
Molecular Weight: 277.327 g/mol	logS: -4.22922	SlogP: 3.65582	Reactive groups: 0

Topological Properties
Globularity: 0.0225341	Sterimol/B1: 2.8097	Sterimol/B2: 2.94341	Sterimol/B3: 2.96626
Sterimol/B4: 7.1855	Sterimol/L: 16.1762

Surface and Volume Properties
Accessible surface: 530.899	Positive charged surface: 298.471	Negative charged surface: 232.428	Volume: 276
Hydrophobic surface: 421.851	Hydrophilic surface: 109.048

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.