MMsINC Database Search


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MMsINC code: MMs00382406

Type: Neutral
Formula: C₁₉H₁₇N₅O

SMILES:

O=C/1N(N=C(C)\C\1=C\Nc1cc2[nH]c(nc2cc1)C)c1ccccc1

InChI:

InChI=1/C19H17N5O/c1-12-16(19(25)24(23-12)15-6-4-3-5-7-15)11-20-14-8-9-17-18(10-14)22-13(2)21-17/h3-11,20H,1-2H3,(H,21,22)/b16-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.715 kcal/mol

Physical Properties
Molecular Weight: 331.379 g/mol	logS: -4.46017	SlogP: 3.58982	Reactive groups: 0

Topological Properties
Globularity: 0.003266	Sterimol/B1: 2.09921	Sterimol/B2: 2.51224	Sterimol/B3: 3.89521
Sterimol/B4: 7.20059	Sterimol/L: 19.5148

Surface and Volume Properties
Accessible surface: 607.551	Positive charged surface: 348.499	Negative charged surface: 259.052	Volume: 319
Hydrophobic surface: 507.34	Hydrophilic surface: 100.211

Pharmacophoric Properties
Hydrogen bond donors: 3	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.