MMsINC Database Search


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MMsINC code: MMs01653902

Type: Neutral
Formula: C₁₈H₁₇N₃O₂

SMILES:

O=C1NN=C(CC1)C(=O)Nc1ccccc1Cc1ccccc1

InChI:

InChI=1/C18H17N3O2/c22-17-11-10-16(20-21-17)18(23)19-15-9-5-4-8-14(15)12-13-6-2-1-3-7-13/h1-9H,10-12H2,(H,19,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5167 kcal/mol

Physical Properties
Molecular Weight: 307.353 g/mol	logS: -4.01319	SlogP: 2.48187	Reactive groups: 0

Topological Properties
Globularity: 0.123223	Sterimol/B1: 2.164	Sterimol/B2: 2.32397	Sterimol/B3: 4.96023
Sterimol/B4: 9.37057	Sterimol/L: 13.5803

Surface and Volume Properties
Accessible surface: 538.665	Positive charged surface: 308.529	Negative charged surface: 230.136	Volume: 295.75
Hydrophobic surface: 415.963	Hydrophilic surface: 122.702

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.