MMsINC Database Search


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MMsINC code: MMs03586849

Type: Neutral
Formula: C₁₄H₁₃N₃O₃

SMILES:

Oc1cc(O)ccc1C(NNC(=O)c1cccnc1)=C

InChI:

InChI=1/C14H13N3O3/c1-9(12-5-4-11(18)7-13(12)19)16-17-14(20)10-3-2-6-15-8-10/h2-8,16,18-19H,1H2,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0564 kcal/mol

Physical Properties
Molecular Weight: 271.276 g/mol	logS: -1.57594	SlogP: 1.3981	Reactive groups: 1

Topological Properties
Globularity: 0.038471	Sterimol/B1: 2.22441	Sterimol/B2: 3.11814	Sterimol/B3: 3.57894
Sterimol/B4: 5.67575	Sterimol/L: 17.0251

Surface and Volume Properties
Accessible surface: 502.598	Positive charged surface: 308.382	Negative charged surface: 194.216	Volume: 250.5
Hydrophobic surface: 304.042	Hydrophilic surface: 198.556

Pharmacophoric Properties
Hydrogen bond donors: 4	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.