MMsINC Database Search


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MMsINC code: MMs02816652

Type: Neutral
Formula: C₁₆H₁₆N₄O₄

SMILES:

O=C1NC(=O)N(c2ncn(c12)Cc1ccccc1)CC(OCC)=O

InChI:

InChI=1/C16H16N4O4/c1-2-24-12(21)9-20-14-13(15(22)18-16(20)23)19(10-17-14)8-11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3,(H,18,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.40164 kcal/mol

Physical Properties
Molecular Weight: 328.328 g/mol	logS: -3.2976	SlogP: 1.4307	Reactive groups: 1

Topological Properties
Globularity: 0.129734	Sterimol/B1: 3.18411	Sterimol/B2: 4.22319	Sterimol/B3: 4.69344
Sterimol/B4: 6.54786	Sterimol/L: 15.2181

Surface and Volume Properties
Accessible surface: 563.319	Positive charged surface: 366.16	Negative charged surface: 197.159	Volume: 296.375
Hydrophobic surface: 368.846	Hydrophilic surface: 194.473

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.