MMsINC Database Search


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MMsINC code: MMs01855942

Type: Neutral
Formula: C₁₄H₁₆N₄O

SMILES:

O(CCCNc1ncnc2c1[nH]c1c2cccc1)C

InChI:

InChI=1/C14H16N4O/c1-19-8-4-7-15-14-13-12(16-9-17-14)10-5-2-3-6-11(10)18-13/h2-3,5-6,9,18H,4,7-8H2,1H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.2175 kcal/mol

Physical Properties
Molecular Weight: 256.309 g/mol	logS: -2.84525	SlogP: 2.5595	Reactive groups: 0

Topological Properties
Globularity: 0.00956691	Sterimol/B1: 2.37496	Sterimol/B2: 2.37557	Sterimol/B3: 3.76792
Sterimol/B4: 6.19471	Sterimol/L: 17.774

Surface and Volume Properties
Accessible surface: 515.591	Positive charged surface: 385.291	Negative charged surface: 124.613	Volume: 252.375
Hydrophobic surface: 399.719	Hydrophilic surface: 115.872

Pharmacophoric Properties
Hydrogen bond donors: 2	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.