MMsINC Database Search


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MMsINC code: MMs00625716

Type: Neutral
Formula: C₁₆H₁₃N₃O₃

SMILES:

O=C1N(C)C(=O)c2c1cc(cc2)C(=O)NCc1cccnc1

InChI:

InChI=1/C16H13N3O3/c1-19-15(21)12-5-4-11(7-13(12)16(19)22)14(20)18-9-10-3-2-6-17-8-10/h2-8H,9H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0757 kcal/mol

Physical Properties
Molecular Weight: 295.298 g/mol	logS: -2.59062	SlogP: 1.5038	Reactive groups: 0

Topological Properties
Globularity: 0.0321908	Sterimol/B1: 3.46836	Sterimol/B2: 3.76292	Sterimol/B3: 3.95204
Sterimol/B4: 4.55167	Sterimol/L: 17.2798

Surface and Volume Properties
Accessible surface: 531.401	Positive charged surface: 344.275	Negative charged surface: 187.127	Volume: 270.125
Hydrophobic surface: 381.231	Hydrophilic surface: 150.17

Pharmacophoric Properties
Hydrogen bond donors: 1	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.