MMsINC Database Search


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MMsINC code: MMs00415513

Type: Neutral
Formula: C₁₅H₁₈N₆O

SMILES:

OCCNc1nc(nc2n(nnc12)Cc1ccccc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4051 kcal/mol

Physical Properties
Molecular Weight: 298.35 g/mol	logS: -2.58517	SlogP: 1.50257	Reactive groups: 0

Topological Properties
Globularity: 0.11243	Sterimol/B1: 2.57347	Sterimol/B2: 3.44758	Sterimol/B3: 4.54195
Sterimol/B4: 8.03505	Sterimol/L: 15.1238

Surface and Volume Properties
Accessible surface: 557.81	Positive charged surface: 381.23	Negative charged surface: 176.58	Volume: 287.375
Hydrophobic surface: 382.959	Hydrophilic surface: 174.851

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.