MMsINC Database Search


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MMsINC code: MMs02033232

Type: Neutral
Formula: C₁₅H₁₈N₆O

SMILES:

OCCNc1nc(nc2n(ncc12)C)N(C)c1ccccc1

InChI:

InChI=1/C15H18N6O/c1-20(11-6-4-3-5-7-11)15-18-13(16-8-9-22)12-10-17-21(2)14(12)19-15/h3-7,10,22H,8-9H2,1-2H3,(H,16,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0344 kcal/mol

Physical Properties
Molecular Weight: 298.35 g/mol	logS: -3.48716	SlogP: 1.8946	Reactive groups: 0

Topological Properties
Globularity: 0.0794356	Sterimol/B1: 3.39822	Sterimol/B2: 3.42947	Sterimol/B3: 3.83998
Sterimol/B4: 8.85511	Sterimol/L: 14.3763

Surface and Volume Properties
Accessible surface: 551.434	Positive charged surface: 436.579	Negative charged surface: 109.016	Volume: 289.5
Hydrophobic surface: 446.089	Hydrophilic surface: 105.345

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