MMsINC Database Search


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MMsINC code: MMs00447834

Type: Neutral
Formula: C₁₇H₁₈N₄O₃

SMILES:

O=C1N(C)C(=O)N(C=2N(C)C(=O)C=C(Nc3ccc(cc3)C)C1=2)C

InChI:

InChI=1/C17H18N4O3/c1-10-5-7-11(8-6-10)18-12-9-13(22)19(2)15-14(12)16(23)21(4)17(24)20(15)3/h5-9,18H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6269 kcal/mol

Physical Properties
Molecular Weight: 326.356 g/mol	logS: -3.41693	SlogP: 1.49822	Reactive groups: 0

Topological Properties
Globularity: 0.0424773	Sterimol/B1: 3.1591	Sterimol/B2: 3.23734	Sterimol/B3: 5.12508
Sterimol/B4: 5.7924	Sterimol/L: 15.4851

Surface and Volume Properties
Accessible surface: 554.252	Positive charged surface: 389.062	Negative charged surface: 165.19	Volume: 302
Hydrophobic surface: 440.397	Hydrophilic surface: 113.855

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.