MMsINC Database Search


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MMsINC code: MMs03414680

Type: Neutral
Formula: C₁₆H₁₈N₄O

SMILES:

O=C1Nc2c(nc(cc2C)CC)N(c2ncccc12)CC

InChI:

InChI=1/C16H18N4O/c1-4-11-9-10(3)13-15(18-11)20(5-2)14-12(16(21)19-13)7-6-8-17-14/h6-9H,4-5H2,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3207 kcal/mol

Physical Properties
Molecular Weight: 282.347 g/mol	logS: -2.56972	SlogP: 3.07109	Reactive groups: 0

Topological Properties
Globularity: 0.240868	Sterimol/B1: 2.39732	Sterimol/B2: 3.19494	Sterimol/B3: 5.74746
Sterimol/B4: 7.46335	Sterimol/L: 12.4182

Surface and Volume Properties
Accessible surface: 512.044	Positive charged surface: 352.016	Negative charged surface: 160.028	Volume: 277.25
Hydrophobic surface: 399.491	Hydrophilic surface: 112.553

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.