MMsINC Database Search


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MMsINC code: MMs00334669

Type: Neutral
Formula: C₁₅H₁₈N₄O

SMILES:

O(C)c1ccc(Nc2ncnc(N3CCCC3)c2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.309 kcal/mol

Physical Properties
Molecular Weight: 270.336 g/mol	logS: -3.06075	SlogP: 2.829	Reactive groups: 0

Topological Properties
Globularity: 0.0250578	Sterimol/B1: 2.63109	Sterimol/B2: 3.33068	Sterimol/B3: 3.83056
Sterimol/B4: 4.39058	Sterimol/L: 17.755

Surface and Volume Properties
Accessible surface: 521.161	Positive charged surface: 406.756	Negative charged surface: 114.405	Volume: 267.125
Hydrophobic surface: 421.679	Hydrophilic surface: 99.482

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.