MMsINC Database Search


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MMsINC code: MMs01607654

Type: Neutral
Formula: C₁₈H₁₇N₅O₂

SMILES:

O=C(C)c1ccc(NC(=O)Cn2nc(nn2)-c2ccccc2C)cc1

InChI:

InChI=1/C18H17N5O2/c1-12-5-3-4-6-16(12)18-20-22-23(21-18)11-17(25)19-15-9-7-14(8-10-15)13(2)24/h3-10H,11H2,1-2H3,(H,19,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.45 kcal/mol

Physical Properties
Molecular Weight: 335.367 g/mol	logS: -4.69775	SlogP: 2.75622	Reactive groups: 0

Topological Properties
Globularity: 0.0777152	Sterimol/B1: 2.18017	Sterimol/B2: 3.47741	Sterimol/B3: 5.80826
Sterimol/B4: 6.68104	Sterimol/L: 18.1261

Surface and Volume Properties
Accessible surface: 605.422	Positive charged surface: 345.719	Negative charged surface: 259.703	Volume: 316.375
Hydrophobic surface: 471.421	Hydrophilic surface: 134.001

Pharmacophoric Properties
Hydrogen bond donors: 1	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.