MMsINC Database Search


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MMsINC code: MMs00826058

Type: Neutral
Formula: C₁₄H₁₃N₃O₃

SMILES:

Oc1cc(O)ccc1C(=O)N\N=C(\C)/c1ncccc1

InChI:

InChI=1/C14H13N3O3/c1-9(12-4-2-3-7-15-12)16-17-14(20)11-6-5-10(18)8-13(11)19/h2-8,18-19H,1H3,(H,17,20)/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.631 kcal/mol

Physical Properties
Molecular Weight: 271.276 g/mol	logS: -2.01519	SlogP: 1.6468	Reactive groups: 0

Topological Properties
Globularity: 0.00523788	Sterimol/B1: 2.06742	Sterimol/B2: 2.27352	Sterimol/B3: 2.52674
Sterimol/B4: 6.52883	Sterimol/L: 16.9726

Surface and Volume Properties
Accessible surface: 505.089	Positive charged surface: 309.794	Negative charged surface: 195.295	Volume: 251.375
Hydrophobic surface: 346.31	Hydrophilic surface: 158.779

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.