MMsINC Database Search


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MMsINC code: MMs00034214

Type: Neutral
Formula: C₁₄H₁₇N₃O₂

SMILES:

O=C1N2C(CNCC2)C(=O)NC1Cc1ccccc1

InChI:

InChI=1/C14H17N3O2/c18-13-12-9-15-6-7-17(12)14(19)11(16-13)8-10-4-2-1-3-5-10/h1-5,11-12,15H,6-9H2,(H,16,18)/t11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.58 kcal/mol

Physical Properties
Molecular Weight: 259.309 g/mol	logS: -1.72368	SlogP: -0.47213	Reactive groups: 0

Topological Properties
Globularity: 0.0711117	Sterimol/B1: 2.94273	Sterimol/B2: 3.45985	Sterimol/B3: 3.67072
Sterimol/B4: 5.12163	Sterimol/L: 14.3507

Surface and Volume Properties
Accessible surface: 461.758	Positive charged surface: 306.876	Negative charged surface: 154.883	Volume: 247.5
Hydrophobic surface: 337.844	Hydrophilic surface: 123.914

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.