MMsINC Database Search


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MMsINC code: MMs01765760

Type: Neutral
Formula: C₁₈H₁₇N₃O₂

SMILES:

O=C1Nc2c(C=C1CN(C(=O)c1cccnc1)C)cc(cc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6715 kcal/mol

Physical Properties
Molecular Weight: 307.353 g/mol	logS: -3.27504	SlogP: 2.49772	Reactive groups: 0

Topological Properties
Globularity: 0.078735	Sterimol/B1: 2.51411	Sterimol/B2: 3.61641	Sterimol/B3: 3.89633
Sterimol/B4: 7.10419	Sterimol/L: 16.0516

Surface and Volume Properties
Accessible surface: 536.46	Positive charged surface: 365.81	Negative charged surface: 170.65	Volume: 297.125
Hydrophobic surface: 431.462	Hydrophilic surface: 104.998

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.