MMsINC Database Search


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MMsINC code: MMs00844872

Type: Neutral
Formula: C₁₆H₁₅N₃O

SMILES:

O=C(Nc1ccc(cc1)-c1[nH]c2c(n1)c(ccc2)C)C

InChI:

InChI=1/C16H15N3O/c1-10-4-3-5-14-15(10)19-16(18-14)12-6-8-13(9-7-12)17-11(2)20/h3-9H,1-2H3,(H,17,20)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7181 kcal/mol

Physical Properties
Molecular Weight: 265.316 g/mol	logS: -4.86016	SlogP: 3.49672	Reactive groups: 0

Topological Properties
Globularity: 0.00814955	Sterimol/B1: 1.969	Sterimol/B2: 2.25213	Sterimol/B3: 2.78787
Sterimol/B4: 6.85088	Sterimol/L: 16.7201

Surface and Volume Properties
Accessible surface: 515.753	Positive charged surface: 306.305	Negative charged surface: 209.448	Volume: 262.5
Hydrophobic surface: 435.609	Hydrophilic surface: 80.144

Pharmacophoric Properties
Hydrogen bond donors: 3	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.