MMsINC Database Search


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MMsINC code: MMs00255731

Type: Neutral
Formula: C₁₄H₁₄N₄O₂

SMILES:

O=C(NCCNC(=O)c1ccncc1)c1ccncc1

InChI:

InChI=1/C14H14N4O2/c19-13(11-1-5-15-6-2-11)17-9-10-18-14(20)12-3-7-16-8-4-12/h1-8H,9-10H2,(H,17,19)(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.382 kcal/mol

Physical Properties
Molecular Weight: 270.292 g/mol	logS: -0.9552	SlogP: 0.6364	Reactive groups: 0

Topological Properties
Globularity: 0.00449817	Sterimol/B1: 2.37487	Sterimol/B2: 2.37607	Sterimol/B3: 2.91781
Sterimol/B4: 5.24619	Sterimol/L: 18.054

Surface and Volume Properties
Accessible surface: 513.999	Positive charged surface: 364.714	Negative charged surface: 149.284	Volume: 258.25
Hydrophobic surface: 397.089	Hydrophilic surface: 116.91

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.