MMsINC Database Search


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MMsINC code: MMs00341061

Type: Neutral
Formula: C₁₅H₁₆N₄O₂

SMILES:

O=C(NCCCNC(=O)c1cccnc1)c1ccncc1

InChI:

InChI=1/C15H16N4O2/c20-14(12-4-9-16-10-5-12)18-7-2-8-19-15(21)13-3-1-6-17-11-13/h1,3-6,9-11H,2,7-8H2,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9156 kcal/mol

Physical Properties
Molecular Weight: 284.319 g/mol	logS: -1.15697	SlogP: 1.0265	Reactive groups: 0

Topological Properties
Globularity: 0.0054495	Sterimol/B1: 2.37479	Sterimol/B2: 2.37644	Sterimol/B3: 4.09201
Sterimol/B4: 4.43328	Sterimol/L: 19.4729

Surface and Volume Properties
Accessible surface: 552.807	Positive charged surface: 396.269	Negative charged surface: 156.538	Volume: 274.25
Hydrophobic surface: 433.436	Hydrophilic surface: 119.371

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.