MMsINC Database Search


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MMsINC code: MMs01514367

Type: Neutral
Formula: C₁₄H₁₃N₃O₂

SMILES:

Oc1ccc(cc1)C(NNC(=O)c1ccncc1)=C

InChI:

InChI=1/C14H13N3O2/c1-10(11-2-4-13(18)5-3-11)16-17-14(19)12-6-8-15-9-7-12/h2-9,16,18H,1H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1854 kcal/mol

Physical Properties
Molecular Weight: 255.277 g/mol	logS: -1.93789	SlogP: 1.6925	Reactive groups: 1

Topological Properties
Globularity: 0.00126601	Sterimol/B1: 2.15764	Sterimol/B2: 2.18047	Sterimol/B3: 2.2324
Sterimol/B4: 5.97548	Sterimol/L: 16.5339

Surface and Volume Properties
Accessible surface: 488.019	Positive charged surface: 280.953	Negative charged surface: 207.066	Volume: 244.875
Hydrophobic surface: 332.34	Hydrophilic surface: 155.679

Pharmacophoric Properties
Hydrogen bond donors: 3	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.