MMsINC Database Search


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MMsINC code: MMs02082209

Type: Neutral
Formula: C₁₈H₁₆N₆O

SMILES:

O(c1ccc(Nc2ncnc3n(nnc23)CC)cc1)c1ccccc1

InChI:

InChI=1/C18H16N6O/c1-2-24-18-16(22-23-24)17(19-12-20-18)21-13-8-10-15(11-9-13)25-14-6-4-3-5-7-14/h3-12H,2H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5756 kcal/mol

Physical Properties
Molecular Weight: 332.367 g/mol	logS: -4.75953	SlogP: 4.0435	Reactive groups: 0

Topological Properties
Globularity: 0.046239	Sterimol/B1: 1.969	Sterimol/B2: 3.89101	Sterimol/B3: 4.46411
Sterimol/B4: 5.21648	Sterimol/L: 19.486

Surface and Volume Properties
Accessible surface: 593.852	Positive charged surface: 366.395	Negative charged surface: 227.457	Volume: 313.375
Hydrophobic surface: 447.759	Hydrophilic surface: 146.093

Pharmacophoric Properties
Hydrogen bond donors: 1	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.