MMsINC Database Search


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MMsINC code: MMs02280872

Type: Neutral
Formula: C₁₆H₁₇N₃O₄

SMILES:

Oc1ccc(cc1)CC(NC(=O)NNc1ccccc1)C(O)=O

InChI:

InChI=1/C16H17N3O4/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/h1-9,14,18,20H,10H2,(H,21,22)(H2,17,19,23)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0539 kcal/mol

Physical Properties
Molecular Weight: 315.329 g/mol	logS: -2.58874	SlogP: 1.71417	Reactive groups: 0

Topological Properties
Globularity: 0.102975	Sterimol/B1: 3.45705	Sterimol/B2: 3.94945	Sterimol/B3: 5.53316
Sterimol/B4: 6.86378	Sterimol/L: 14.6151

Surface and Volume Properties
Accessible surface: 563.499	Positive charged surface: 308.698	Negative charged surface: 254.801	Volume: 291.125
Hydrophobic surface: 363.133	Hydrophilic surface: 200.366

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 4	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

MMs02280873
NCID-ZINC01638360