MMsINC Database Search


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MMsINC code: MMs02343517

Type: Neutral
Formula: C₁₄H₁₆N₄O

SMILES:

O=C1N(C=Nc2c1c1[nH]c(nc1cc2)C)CCCC

InChI:

InChI=1/C14H16N4O/c1-3-4-7-18-8-15-10-5-6-11-13(12(10)14(18)19)17-9(2)16-11/h5-6,8H,3-4,7H2,1-2H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.5251 kcal/mol

Physical Properties
Molecular Weight: 256.309 g/mol	logS: -3.43793	SlogP: 2.78702	Reactive groups: 0

Topological Properties
Globularity: 0.0480067	Sterimol/B1: 2.13276	Sterimol/B2: 3.49038	Sterimol/B3: 4.23637
Sterimol/B4: 6.64529	Sterimol/L: 15.1169

Surface and Volume Properties
Accessible surface: 495.888	Positive charged surface: 344.828	Negative charged surface: 151.06	Volume: 249.25
Hydrophobic surface: 375.103	Hydrophilic surface: 120.785

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.