MMsINC Database Search


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MMsINC code: MMs02995042

Type: Neutral
Formula: C₁₈H₁₅N₃O₄

SMILES:

O=C1N(CCC(=O)NNC(=O)c2ccccc2)C(=O)c2c1cccc2

InChI:

InChI=1/C18H15N3O4/c22-15(19-20-16(23)12-6-2-1-3-7-12)10-11-21-17(24)13-8-4-5-9-14(13)18(21)25/h1-9H,10-11H2,(H,19,22)(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6862 kcal/mol

Physical Properties
Molecular Weight: 337.335 g/mol	logS: -4.04161	SlogP: 1.1339	Reactive groups: 0

Topological Properties
Globularity: 0.0323702	Sterimol/B1: 3.47405	Sterimol/B2: 3.99493	Sterimol/B3: 4.00027
Sterimol/B4: 4.3171	Sterimol/L: 20.3887

Surface and Volume Properties
Accessible surface: 598.052	Positive charged surface: 316.576	Negative charged surface: 281.475	Volume: 306.375
Hydrophobic surface: 422.354	Hydrophilic surface: 175.698

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.