MMsINC Database Search


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MMsINC code: MMs00788153

Type: Neutral
Formula: C₁₆H₁₅N₃O

SMILES:

O=C(NCc1ccc(cc1)C)c1cc2[nH]cnc2cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9292 kcal/mol

Physical Properties
Molecular Weight: 265.316 g/mol	logS: -4.19253	SlogP: 3.06772	Reactive groups: 0

Topological Properties
Globularity: 0.0430813	Sterimol/B1: 3.07663	Sterimol/B2: 3.61669	Sterimol/B3: 3.61885
Sterimol/B4: 5.58868	Sterimol/L: 17.6462

Surface and Volume Properties
Accessible surface: 526.217	Positive charged surface: 326.141	Negative charged surface: 200.076	Volume: 262.5
Hydrophobic surface: 423.712	Hydrophilic surface: 102.505

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.