MMsINC Database Search


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MMsINC code: MMs02613494

Type: Neutral
Formula: C₁₄H₁₆N₄O

SMILES:

O1CCN(CC1)c1nc(nc(c1)-c1ncccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1139 kcal/mol

Physical Properties
Molecular Weight: 256.309 g/mol	logS: -1.91602	SlogP: 1.68362	Reactive groups: 0

Topological Properties
Globularity: 0.0326227	Sterimol/B1: 1.969	Sterimol/B2: 2.92325	Sterimol/B3: 3.23026
Sterimol/B4: 8.6043	Sterimol/L: 14.5245

Surface and Volume Properties
Accessible surface: 493.055	Positive charged surface: 375.3	Negative charged surface: 117.756	Volume: 250.375
Hydrophobic surface: 425.008	Hydrophilic surface: 68.047

Pharmacophoric Properties
Hydrogen bond donors: 0	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.