MMsINC Database Search


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MMsINC code: MMs01748907

Type: Neutral
Formula: C₁₆H₁₈N₄O

SMILES:

O(C)c1c2c3ncnc(N4CCCCC4)c3[nH]c2ccc1

InChI:

InChI=1/C16H18N4O/c1-21-12-7-5-6-11-13(12)14-15(19-11)16(18-10-17-14)20-8-3-2-4-9-20/h5-7,10,19H,2-4,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9872 kcal/mol

Physical Properties
Molecular Weight: 282.347 g/mol	logS: -3.43632	SlogP: 3.11	Reactive groups: 0

Topological Properties
Globularity: 0.0284596	Sterimol/B1: 2.86696	Sterimol/B2: 3.38647	Sterimol/B3: 4.1559
Sterimol/B4: 6.19261	Sterimol/L: 15.0969

Surface and Volume Properties
Accessible surface: 515.638	Positive charged surface: 395.201	Negative charged surface: 114.351	Volume: 275.125
Hydrophobic surface: 424.412	Hydrophilic surface: 91.226

Pharmacophoric Properties
Hydrogen bond donors: 1	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.