MMsINC Database Search


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MMsINC code: MMs01746145

Type: Neutral
Formula: C₁₅H₁₆N₄O

SMILES:

O(C)c1cc2[nH]c3c(ncnc3N3CCCC3)c2cc1

InChI:

InChI=1/C15H16N4O/c1-20-10-4-5-11-12(8-10)18-14-13(11)16-9-17-15(14)19-6-2-3-7-19/h4-5,8-9,18H,2-3,6-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8084 kcal/mol

Physical Properties
Molecular Weight: 268.32 g/mol	logS: -3.23455	SlogP: 2.7199	Reactive groups: 0

Topological Properties
Globularity: 0.025371	Sterimol/B1: 2.84116	Sterimol/B2: 3.06239	Sterimol/B3: 3.25663
Sterimol/B4: 6.37992	Sterimol/L: 16.0676

Surface and Volume Properties
Accessible surface: 497.842	Positive charged surface: 375.611	Negative charged surface: 116.253	Volume: 257.875
Hydrophobic surface: 391.604	Hydrophilic surface: 106.238

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.