MMsINC Database Search


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MMsINC code: MMs00422573

Type: Neutral
Formula: C₁₅H₁₆N₄O₂

SMILES:

O=C(NCCNC(=O)c1nccnc1)c1cc(ccc1)C

InChI:

InChI=1/C15H16N4O2/c1-11-3-2-4-12(9-11)14(20)18-7-8-19-15(21)13-10-16-5-6-17-13/h2-6,9-10H,7-8H2,1H3,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1787 kcal/mol

Physical Properties
Molecular Weight: 284.319 g/mol	logS: -1.58204	SlogP: 0.94482	Reactive groups: 0

Topological Properties
Globularity: 0.00516758	Sterimol/B1: 2.37771	Sterimol/B2: 2.51232	Sterimol/B3: 2.84682
Sterimol/B4: 5.65329	Sterimol/L: 19.47

Surface and Volume Properties
Accessible surface: 557.55	Positive charged surface: 385.755	Negative charged surface: 171.795	Volume: 273
Hydrophobic surface: 432.44	Hydrophilic surface: 125.11

Pharmacophoric Properties
Hydrogen bond donors: 2	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.