MMsINC Database Search


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MMsINC code: MMs01028171

Type: Neutral
Formula: C₁₆H₁₆N₄O₂

SMILES:

O=C1N(N=Cn2c1ccc2)C(C(=O)Nc1ccccc1C)C

InChI:

InChI=1/C16H16N4O2/c1-11-6-3-4-7-13(11)18-15(21)12(2)20-16(22)14-8-5-9-19(14)10-17-20/h3-10,12H,1-2H3,(H,18,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3965 kcal/mol

Physical Properties
Molecular Weight: 296.33 g/mol	logS: -3.0384	SlogP: 2.07092	Reactive groups: 0

Topological Properties
Globularity: 0.0779116	Sterimol/B1: 2.21942	Sterimol/B2: 2.9176	Sterimol/B3: 4.79264
Sterimol/B4: 6.68984	Sterimol/L: 16.122

Surface and Volume Properties
Accessible surface: 537.617	Positive charged surface: 312.762	Negative charged surface: 224.855	Volume: 281.875
Hydrophobic surface: 403.823	Hydrophilic surface: 133.794

Pharmacophoric Properties
Hydrogen bond donors: 1	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.