MMsINC Database Search


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MMsINC code: MMs01440057

Type: Neutral
Formula: C₁₆H₁₅N₃O

SMILES:

O=C(Nc1cc2c(cc1)cccc2)CCn1ccnc1

InChI:

InChI=1/C16H15N3O/c20-16(7-9-19-10-8-17-12-19)18-15-6-5-13-3-1-2-4-14(13)11-15/h1-6,8,10-12H,7,9H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4368 kcal/mol

Physical Properties
Molecular Weight: 265.316 g/mol	logS: -3.63934	SlogP: 3.3315	Reactive groups: 0

Topological Properties
Globularity: 0.0265002	Sterimol/B1: 2.95067	Sterimol/B2: 3.42713	Sterimol/B3: 4.06748
Sterimol/B4: 4.27843	Sterimol/L: 17.6927

Surface and Volume Properties
Accessible surface: 520.572	Positive charged surface: 333.12	Negative charged surface: 175.969	Volume: 262.5
Hydrophobic surface: 440.566	Hydrophilic surface: 80.006

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.