MMsINC Database Search


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MMsINC code: MMs01749034

Type: Neutral
Formula: C₁₅H₁₆N₄O

SMILES:

O1CCN(CC1)c1ncnc2c1[nH]c1cc(ccc12)C

InChI:

InChI=1/C15H16N4O/c1-10-2-3-11-12(8-10)18-14-13(11)16-9-17-15(14)19-4-6-20-7-5-19/h2-3,8-9,18H,4-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9332 kcal/mol

Physical Properties
Molecular Weight: 268.32 g/mol	logS: -3.39719	SlogP: 2.25612	Reactive groups: 0

Topological Properties
Globularity: 0.0288885	Sterimol/B1: 2.87797	Sterimol/B2: 2.88024	Sterimol/B3: 3.32981
Sterimol/B4: 7.21634	Sterimol/L: 15.1548

Surface and Volume Properties
Accessible surface: 492.194	Positive charged surface: 358.507	Negative charged surface: 128.674	Volume: 257.125
Hydrophobic surface: 388.987	Hydrophilic surface: 103.207

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.