MMsINC Database Search


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MMsINC code: MMs00035738

Type: Neutral
Formula: C₁₈H₁₈N₄O₃

SMILES:

O=C1Nc2c(cccc2)C(=O)N2C1CN(CC2)C(=O)c1n(ccc1)C

InChI:

InChI=1/C18H18N4O3/c1-20-8-4-7-14(20)18(25)21-9-10-22-15(11-21)16(23)19-13-6-3-2-5-12(13)17(22)24/h2-8,15H,9-11H2,1H3,(H,19,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.862 kcal/mol

Physical Properties
Molecular Weight: 338.367 g/mol	logS: -2.24942	SlogP: 1.3032	Reactive groups: 0

Topological Properties
Globularity: 0.0552416	Sterimol/B1: 2.31344	Sterimol/B2: 2.73964	Sterimol/B3: 4.1935
Sterimol/B4: 5.87935	Sterimol/L: 16.8441

Surface and Volume Properties
Accessible surface: 545.771	Positive charged surface: 346.599	Negative charged surface: 199.172	Volume: 309.5
Hydrophobic surface: 404.191	Hydrophilic surface: 141.58

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.