MMsINC Database Search


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MMsINC code: MMs01225547

Type: Neutral
Formula: C₁₆H₁₅N₃O

SMILES:

O=C(Nc1ccc(cc1C)C)c1cc2[nH]cnc2cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1314 kcal/mol

Physical Properties
Molecular Weight: 265.316 g/mol	logS: -4.40896	SlogP: 3.43204	Reactive groups: 0

Topological Properties
Globularity: 0.0169928	Sterimol/B1: 2.55901	Sterimol/B2: 2.74659	Sterimol/B3: 3.08881
Sterimol/B4: 5.47157	Sterimol/L: 17.0002

Surface and Volume Properties
Accessible surface: 510.586	Positive charged surface: 315.052	Negative charged surface: 195.535	Volume: 260.5
Hydrophobic surface: 423.552	Hydrophilic surface: 87.034

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.