MMsINC Database Search


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MMsINC code: MMs03703017

Type: Neutral
Formula: C₁₆H₁₅N₃O

SMILES:

O=C(Nc1nc(ccc1)C)Cn1c2c(cccc2)cc1

InChI:

InChI=1/C16H15N3O/c1-12-5-4-8-15(17-12)18-16(20)11-19-10-9-13-6-2-3-7-14(13)19/h2-10H,11H2,1H3,(H,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4467 kcal/mol

Physical Properties
Molecular Weight: 265.316 g/mol	logS: -2.93173	SlogP: 3.24982	Reactive groups: 0

Topological Properties
Globularity: 0.128503	Sterimol/B1: 2.15339	Sterimol/B2: 3.66312	Sterimol/B3: 5.24566
Sterimol/B4: 6.88116	Sterimol/L: 14.4493

Surface and Volume Properties
Accessible surface: 516.819	Positive charged surface: 310.742	Negative charged surface: 200.817	Volume: 265.5
Hydrophobic surface: 451.846	Hydrophilic surface: 64.973

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.