MMsINC Database Search


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MMsINC code: MMs03449951

Type: Neutral
Formula: C₁₆H₁₆N₄O

SMILES:

O=C1N(c2c(nccc2C)N(c2ncccc12)C1CC1)C

InChI:

InChI=1/C16H16N4O/c1-10-7-9-18-15-13(10)19(2)16(21)12-4-3-8-17-14(12)20(15)11-5-6-11/h3-4,7-9,11H,5-6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.056 kcal/mol

Physical Properties
Molecular Weight: 280.331 g/mol	logS: -2.17374	SlogP: 2.67552	Reactive groups: 0

Topological Properties
Globularity: 0.246334	Sterimol/B1: 3.31699	Sterimol/B2: 4.46669	Sterimol/B3: 4.6933
Sterimol/B4: 5.36759	Sterimol/L: 11.8713

Surface and Volume Properties
Accessible surface: 485.391	Positive charged surface: 338.2	Negative charged surface: 147.191	Volume: 269
Hydrophobic surface: 406.062	Hydrophilic surface: 79.329

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.