MMsINC Database Search


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MMsINC code: MMs00791220

Type: Neutral
Formula: C₁₇H₁₆N₄O₄

SMILES:

O=C\1N(CC)C(=O)NC(=O)/C/1=C/c1c2c(n(c1)CC(=O)N)cccc2

InChI:

InChI=1/C17H16N4O4/c1-2-21-16(24)12(15(23)19-17(21)25)7-10-8-20(9-14(18)22)13-6-4-3-5-11(10)13/h3-8H,2,9H2,1H3,(H2,18,22)(H,19,23,25)/b12-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.5091 kcal/mol

Physical Properties
Molecular Weight: 340.339 g/mol	logS: -3.49479	SlogP: 0.8747	Reactive groups: 0

Topological Properties
Globularity: 0.0582544	Sterimol/B1: 3.42835	Sterimol/B2: 3.65056	Sterimol/B3: 5.45229
Sterimol/B4: 5.53693	Sterimol/L: 15.8201

Surface and Volume Properties
Accessible surface: 567.027	Positive charged surface: 350.614	Negative charged surface: 210.445	Volume: 303.25
Hydrophobic surface: 315.08	Hydrophilic surface: 251.947

Pharmacophoric Properties
Hydrogen bond donors: 2	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.