MMsINC Database Search


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MMsINC code: MMs02298780

Type: Neutral
Formula: C₁₅H₁₈N₄O

SMILES:

O1c2c(-c3nc(ncc3C1NC(C)(C)C)N)cccc2

InChI:

InChI=1/C15H18N4O/c1-15(2,3)19-13-10-8-17-14(16)18-12(10)9-6-4-5-7-11(9)20-13/h4-8,13,19H,1-3H3,(H2,16,17,18)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.5018 kcal/mol

Physical Properties
Molecular Weight: 270.336 g/mol	logS: -3.80762	SlogP: 2.6004	Reactive groups: 0

Topological Properties
Globularity: 0.111599	Sterimol/B1: 2.42031	Sterimol/B2: 4.59996	Sterimol/B3: 5.50628
Sterimol/B4: 6.33697	Sterimol/L: 12.2256

Surface and Volume Properties
Accessible surface: 488.909	Positive charged surface: 324.833	Negative charged surface: 159.994	Volume: 264
Hydrophobic surface: 312.199	Hydrophilic surface: 176.71

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.