MMsINC Database Search


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MMsINC code: MMs00082385

Type: Neutral
Formula: C₁₆H₁₅N₃O

SMILES:

O=C(NCCc1ccccc1)c1cc2nc[nH]c2cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3442 kcal/mol

Physical Properties
Molecular Weight: 265.316 g/mol	logS: -3.78008	SlogP: 2.53537	Reactive groups: 0

Topological Properties
Globularity: 0.0385815	Sterimol/B1: 3.47077	Sterimol/B2: 3.61706	Sterimol/B3: 3.61993
Sterimol/B4: 4.34131	Sterimol/L: 18.356

Surface and Volume Properties
Accessible surface: 524.144	Positive charged surface: 324.522	Negative charged surface: 199.623	Volume: 262.375
Hydrophobic surface: 424.973	Hydrophilic surface: 99.171

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.