MMsINC Database Search


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MMsINC code: MMs00696106

Type: Neutral
Formula: C₁₇H₁₈N₄O

SMILES:

O(CCCNc1nc(nc2c1cccc2)-c1cccnc1)C

InChI:

InChI=1/C17H18N4O/c1-22-11-5-10-19-17-14-7-2-3-8-15(14)20-16(21-17)13-6-4-9-18-12-13/h2-4,6-9,12H,5,10-11H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3253 kcal/mol

Physical Properties
Molecular Weight: 294.358 g/mol	logS: -4.01407	SlogP: 3.1402	Reactive groups: 0

Topological Properties
Globularity: 0.0117102	Sterimol/B1: 2.37488	Sterimol/B2: 2.37575	Sterimol/B3: 6.19977
Sterimol/B4: 7.79008	Sterimol/L: 15.9753

Surface and Volume Properties
Accessible surface: 573.527	Positive charged surface: 414.579	Negative charged surface: 147.289	Volume: 295.875
Hydrophobic surface: 502.424	Hydrophilic surface: 71.103

Pharmacophoric Properties
Hydrogen bond donors: 1	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.