MMsINC Database Search


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MMsINC code: MMs00042494

Type: Neutral
Formula: C₁₄H₁₃N₃O₂

SMILES:

O=C(NNC(=O)Nc1ccccc1)c1ccccc1

InChI:

InChI=1/C14H13N3O2/c18-13(11-7-3-1-4-8-11)16-17-14(19)15-12-9-5-2-6-10-12/h1-10H,(H,16,18)(H2,15,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8689 kcal/mol

Physical Properties
Molecular Weight: 255.277 g/mol	logS: -3.48058	SlogP: 2.1531	Reactive groups: 0

Topological Properties
Globularity: 0.0103701	Sterimol/B1: 2.39075	Sterimol/B2: 2.79307	Sterimol/B3: 2.91386
Sterimol/B4: 5.79701	Sterimol/L: 16.3464

Surface and Volume Properties
Accessible surface: 487.797	Positive charged surface: 256.105	Negative charged surface: 231.692	Volume: 241.25
Hydrophobic surface: 377.742	Hydrophilic surface: 110.055

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.