MMsINC Database Search


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MMsINC code: MMs02525724

Type: Neutral
Formula: C₁₆H₁₆N₄O₂

SMILES:

O=C1Nc2c(NC1CC(=O)NCc1cccnc1)cccc2

InChI:

InChI=1/C16H16N4O2/c21-15(18-10-11-4-3-7-17-9-11)8-14-16(22)20-13-6-2-1-5-12(13)19-14/h1-7,9,14,19H,8,10H2,(H,18,21)(H,20,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2335 kcal/mol

Physical Properties
Molecular Weight: 296.33 g/mol	logS: -2.09652	SlogP: 1.7871	Reactive groups: 0

Topological Properties
Globularity: 0.0827131	Sterimol/B1: 2.50497	Sterimol/B2: 3.20845	Sterimol/B3: 3.91156
Sterimol/B4: 7.70649	Sterimol/L: 15.279

Surface and Volume Properties
Accessible surface: 542.903	Positive charged surface: 356.488	Negative charged surface: 186.415	Volume: 281.75
Hydrophobic surface: 400.348	Hydrophilic surface: 142.555

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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: no related molecules available.