MMsINC Database Search


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MMsINC code: MMs03471202

Type: Neutral
Formula: C₁₄H₁₃N₃O₂

SMILES:

Oc1cc(ccc1)/C(=N/NC(=O)c1ncccc1)/C

InChI:

InChI=1/C14H13N3O2/c1-10(11-5-4-6-12(18)9-11)16-17-14(19)13-7-2-3-8-15-13/h2-9,18H,1H3,(H,17,19)/b16-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5793 kcal/mol

Physical Properties
Molecular Weight: 255.277 g/mol	logS: -2.37714	SlogP: 1.9412	Reactive groups: 0

Topological Properties
Globularity: 0.0374617	Sterimol/B1: 2.41263	Sterimol/B2: 2.98745	Sterimol/B3: 3.07913
Sterimol/B4: 7.69749	Sterimol/L: 14.3861

Surface and Volume Properties
Accessible surface: 487.94	Positive charged surface: 295.536	Negative charged surface: 192.404	Volume: 243
Hydrophobic surface: 365.393	Hydrophilic surface: 122.547

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.