MMsINC Database Search


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MMsINC code: MMs00081487

Type: Neutral
Formula: C₁₄H₁₃N₃O₂

SMILES:

O=C(NNC(=O)c1cccnc1)c1ccc(cc1)C

InChI:

InChI=1/C14H13N3O2/c1-10-4-6-11(7-5-10)13(18)16-17-14(19)12-3-2-8-15-9-12/h2-9H,1H3,(H,16,18)(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9851 kcal/mol

Physical Properties
Molecular Weight: 255.277 g/mol	logS: -2.79918	SlogP: 1.46482	Reactive groups: 0

Topological Properties
Globularity: 0.00247384	Sterimol/B1: 2.10261	Sterimol/B2: 2.51218	Sterimol/B3: 3.16588
Sterimol/B4: 4.62726	Sterimol/L: 17.4355

Surface and Volume Properties
Accessible surface: 493.268	Positive charged surface: 287.982	Negative charged surface: 205.286	Volume: 244.75
Hydrophobic surface: 381.315	Hydrophilic surface: 111.953

Pharmacophoric Properties
Hydrogen bond donors: 2	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.