MMsINC Database Search


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MMsINC code: MMs02422508

Type: Neutral
Formula: C₁₆H₁₅N₃O₄

SMILES:

Oc1ccc(cc1)CC(NC(=O)N=Nc1ccccc1)C(O)=O

InChI:

InChI=1/C16H15N3O4/c20-13-8-6-11(7-9-13)10-14(15(21)22)17-16(23)19-18-12-4-2-1-3-5-12/h1-9,14,20H,10H2,(H,17,23)(H,21,22)/b19-18+/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0346 kcal/mol

Physical Properties
Molecular Weight: 313.313 g/mol	logS: -3.14561	SlogP: 2.88137	Reactive groups: 0

Topological Properties
Globularity: 0.0857672	Sterimol/B1: 3.31213	Sterimol/B2: 4.11836	Sterimol/B3: 5.15431
Sterimol/B4: 7.21577	Sterimol/L: 14.7431

Surface and Volume Properties
Accessible surface: 571.622	Positive charged surface: 308.825	Negative charged surface: 262.797	Volume: 286
Hydrophobic surface: 386.834	Hydrophilic surface: 184.788

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02422509
NCID-ZINC04974486