MMsINC Database Search


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MMsINC code: MMs01752511

Type: Neutral
Formula: C₁₅H₁₆N₄O

SMILES:

O1CCCC1CNc1ncnc2c1[nH]c1c2cccc1

InChI:

InChI=1/C15H16N4O/c1-2-6-12-11(5-1)13-14(19-12)15(18-9-17-13)16-8-10-4-3-7-20-10/h1-2,5-6,9-10,19H,3-4,7-8H2,(H,16,17,18)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4973 kcal/mol

Physical Properties
Molecular Weight: 268.32 g/mol	logS: -3.19586	SlogP: 2.702	Reactive groups: 0

Topological Properties
Globularity: 0.020901	Sterimol/B1: 3.06818	Sterimol/B2: 3.14359	Sterimol/B3: 4.03716
Sterimol/B4: 6.07448	Sterimol/L: 16.4784

Surface and Volume Properties
Accessible surface: 517.061	Positive charged surface: 364.697	Negative charged surface: 146.521	Volume: 258.875
Hydrophobic surface: 404.286	Hydrophilic surface: 112.775

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.