MMsINC Database Search


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MMsINC code: MMs01190908

Type: Neutral
Formula: C₁₆H₁₆N₄O₂

SMILES:

o1c2cccnc2nc1-c1cc(NC(=O)NCCC)ccc1

InChI:

InChI=1/C16H16N4O2/c1-2-8-18-16(21)19-12-6-3-5-11(10-12)15-20-14-13(22-15)7-4-9-17-14/h3-7,9-10H,2,8H2,1H3,(H2,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0432 kcal/mol

Physical Properties
Molecular Weight: 296.33 g/mol	logS: -5.72432	SlogP: 3.4213	Reactive groups: 0

Topological Properties
Globularity: 0.0124847	Sterimol/B1: 2.57369	Sterimol/B2: 3.07152	Sterimol/B3: 3.38204
Sterimol/B4: 8.72281	Sterimol/L: 17.5212

Surface and Volume Properties
Accessible surface: 570.377	Positive charged surface: 381.932	Negative charged surface: 188.445	Volume: 281.875
Hydrophobic surface: 417.444	Hydrophilic surface: 152.933

Pharmacophoric Properties
Hydrogen bond donors: 2	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.