MMsINC Database Search


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MMsINC code: MMs00135233

Type: Neutral
Formula: C₁₆H₁₅N₃O

SMILES:

O=C(Nc1cc2ncn(c2cc1)C)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3498 kcal/mol

Physical Properties
Molecular Weight: 265.316 g/mol	logS: -4.1425	SlogP: 3.49322	Reactive groups: 0

Topological Properties
Globularity: 0.0134995	Sterimol/B1: 2.4795	Sterimol/B2: 2.78112	Sterimol/B3: 3.79985
Sterimol/B4: 3.95421	Sterimol/L: 17.4117

Surface and Volume Properties
Accessible surface: 516.77	Positive charged surface: 331.213	Negative charged surface: 185.557	Volume: 264.625
Hydrophobic surface: 449.385	Hydrophilic surface: 67.385

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.