MMsINC Database Search


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MMsINC code: MMs01753301

Type: Neutral
Formula: C₁₆H₁₅N₃O

SMILES:

O=C(NCc1[nH]c2c(n1)cccc2)c1ccccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7619 kcal/mol

Physical Properties
Molecular Weight: 265.316 g/mol	logS: -4.02435	SlogP: 3.06772	Reactive groups: 0

Topological Properties
Globularity: 0.0512802	Sterimol/B1: 2.25213	Sterimol/B2: 3.84897	Sterimol/B3: 3.93702
Sterimol/B4: 6.61969	Sterimol/L: 16.0297

Surface and Volume Properties
Accessible surface: 514.868	Positive charged surface: 306.998	Negative charged surface: 207.87	Volume: 259.5
Hydrophobic surface: 430.023	Hydrophilic surface: 84.845

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.