MMsINC Database Search


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MMsINC code: MMs00747648

Type: Neutral
Formula: C₁₇H₁₆N₄O₄

SMILES:

O=C1N(C)C(=O)N(C)C(=O)C1=Cc1c2c(n(c1)CC(=O)N)cccc2

InChI:

InChI=1/C17H16N4O4/c1-19-15(23)12(16(24)20(2)17(19)25)7-10-8-21(9-14(18)22)13-6-4-3-5-11(10)13/h3-8H,9H2,1-2H3,(H2,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.9712 kcal/mol

Physical Properties
Molecular Weight: 340.339 g/mol	logS: -3.06159	SlogP: 0.8268	Reactive groups: 0

Topological Properties
Globularity: 0.107557	Sterimol/B1: 2.83585	Sterimol/B2: 5.09249	Sterimol/B3: 5.26881
Sterimol/B4: 5.66958	Sterimol/L: 14.3197

Surface and Volume Properties
Accessible surface: 560.305	Positive charged surface: 382.577	Negative charged surface: 173.735	Volume: 301.75
Hydrophobic surface: 369.054	Hydrophilic surface: 191.251

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.