MMsINC Database Search


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MMsINC code: MMs02040573

Type: Neutral
Formula: C₁₈H₁₇N₃O₂

SMILES:

O=C1NN=C(c2c1cccc2)CNC(=O)c1cc(cc(c1)C)C

InChI:

InChI=1/C18H17N3O2/c1-11-7-12(2)9-13(8-11)17(22)19-10-16-14-5-3-4-6-15(14)18(23)21-20-16/h3-9H,10H2,1-2H3,(H,19,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8736 kcal/mol

Physical Properties
Molecular Weight: 307.353 g/mol	logS: -5.07976	SlogP: 2.18094	Reactive groups: 0

Topological Properties
Globularity: 0.00627678	Sterimol/B1: 2.05708	Sterimol/B2: 2.51225	Sterimol/B3: 2.51494
Sterimol/B4: 7.15822	Sterimol/L: 17.4017

Surface and Volume Properties
Accessible surface: 565.534	Positive charged surface: 329.696	Negative charged surface: 235.838	Volume: 299.125
Hydrophobic surface: 421.966	Hydrophilic surface: 143.568

Pharmacophoric Properties
Hydrogen bond donors: 2	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.