MMsINC Database Search


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MMsINC code: MMs00475725

Type: Neutral
Formula: C₁₆H₁₆N₄O

SMILES:

O=C(NC(C)c1n2c(nn1)C=CC=C2)c1ccc(cc1)C

InChI:

InChI=1/C16H16N4O/c1-11-6-8-13(9-7-11)16(21)17-12(2)15-19-18-14-5-3-4-10-20(14)15/h3-10,12H,1-2H3,(H,17,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0473 kcal/mol

Physical Properties
Molecular Weight: 280.331 g/mol	logS: -3.15698	SlogP: 2.67052	Reactive groups: 0

Topological Properties
Globularity: 0.0720418	Sterimol/B1: 3.04943	Sterimol/B2: 3.37698	Sterimol/B3: 4.52302
Sterimol/B4: 5.33913	Sterimol/L: 16.8825

Surface and Volume Properties
Accessible surface: 533.1	Positive charged surface: 281.072	Negative charged surface: 252.028	Volume: 273.375
Hydrophobic surface: 435.218	Hydrophilic surface: 97.882

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.