MMsINC Database Search


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MMsINC code: MMs00126668

Type: Neutral
Formula: C₁₆H₁₆N₆O₂

SMILES:

O(C)c1ccc(cc1NC(=O)Cn1nc(nn1)-c1ccncc1)C

InChI:

InChI=1/C16H16N6O2/c1-11-3-4-14(24-2)13(9-11)18-15(23)10-22-20-16(19-21-22)12-5-7-17-8-6-12/h3-9H,10H2,1-2H3,(H,18,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3143 kcal/mol

Physical Properties
Molecular Weight: 324.344 g/mol	logS: -3.17772	SlogP: 1.95722	Reactive groups: 0

Topological Properties
Globularity: 0.0726613	Sterimol/B1: 1.98407	Sterimol/B2: 4.31083	Sterimol/B3: 4.40914
Sterimol/B4: 8.63632	Sterimol/L: 17.1209

Surface and Volume Properties
Accessible surface: 592.147	Positive charged surface: 406.178	Negative charged surface: 185.969	Volume: 300.875
Hydrophobic surface: 470.807	Hydrophilic surface: 121.34

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.