MMsINC Database Search


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MMsINC code: MMs01911216

Type: Neutral
Formula: C₁₄H₁₈N₄O

SMILES:

OCCNc1nc(nc(c1)C)NCc1ccccc1

InChI:

InChI=1/C14H18N4O/c1-11-9-13(15-7-8-19)18-14(17-11)16-10-12-5-3-2-4-6-12/h2-6,9,19H,7-8,10H2,1H3,(H2,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.56433 kcal/mol

Physical Properties
Molecular Weight: 258.325 g/mol	logS: -2.67241	SlogP: 2.06772	Reactive groups: 0

Topological Properties
Globularity: 0.0513505	Sterimol/B1: 2.01458	Sterimol/B2: 3.49321	Sterimol/B3: 3.77134
Sterimol/B4: 8.27523	Sterimol/L: 16.6779

Surface and Volume Properties
Accessible surface: 534.867	Positive charged surface: 380.767	Negative charged surface: 154.1	Volume: 261
Hydrophobic surface: 399.631	Hydrophilic surface: 135.236

Pharmacophoric Properties
Hydrogen bond donors: 3	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.