MMsINC Database Search


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MMsINC code: MMs00765338

Type: Neutral
Formula: C₁₈H₁₈N₆O₂

SMILES:

O(C)c1cc2c(nc(nc2C)N\C(=N/C(=O)Nc2ccccc2)\N)cc1

InChI:

InChI=1/C18H18N6O2/c1-11-14-10-13(26-2)8-9-15(14)22-17(20-11)23-16(19)24-18(25)21-12-6-4-3-5-7-12/h3-10H,1-2H3,(H4,19,20,21,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1652 kcal/mol

Physical Properties
Molecular Weight: 350.382 g/mol	logS: -5.39639	SlogP: 2.90552	Reactive groups: 0

Topological Properties
Globularity: 0.0252881	Sterimol/B1: 3.20414	Sterimol/B2: 3.3132	Sterimol/B3: 3.40324
Sterimol/B4: 8.5884	Sterimol/L: 16.347

Surface and Volume Properties
Accessible surface: 611.824	Positive charged surface: 406.363	Negative charged surface: 200.577	Volume: 325.5
Hydrophobic surface: 443.239	Hydrophilic surface: 168.585

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.