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MMsINC code: MMs01642583

Type: Neutral
Formula: C₁₈H₁₇N₃O₂

SMILES:

O=C1N(N=C(CC1)C(=O)Nc1ccccc1C)c1ccccc1

InChI:

InChI=1/C18H17N3O2/c1-13-7-5-6-10-15(13)19-18(23)16-11-12-17(22)21(20-16)14-8-3-2-4-9-14/h2-10H,11-12H2,1H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.889 kcal/mol

Physical Properties
Molecular Weight: 307.353 g/mol	logS: -4.0886	SlogP: 3.11652	Reactive groups: 0

Topological Properties
Globularity: 0.0539393	Sterimol/B1: 2.65413	Sterimol/B2: 2.83687	Sterimol/B3: 4.17554
Sterimol/B4: 7.77717	Sterimol/L: 15.8496

Surface and Volume Properties
Accessible surface: 558.963	Positive charged surface: 323.259	Negative charged surface: 235.704	Volume: 298.375
Hydrophobic surface: 484.99	Hydrophilic surface: 73.973

Pharmacophoric Properties
Hydrogen bond donors: 1	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.