MMsINC Database Search


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MMsINC code: MMs00107638

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)=114.567 kcal/mol

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

Topological Properties
Globularity: 0.00362353	Sterimol/B1: 2.33836	Sterimol/B2: 2.50233	Sterimol/B3: 4.50252
Sterimol/B4: 5.01545	Sterimol/L: 20.5057

Surface and Volume Properties
Accessible surface: 595.671	Positive charged surface: 339.547	Negative charged surface: 256.125	Volume: 316.625
Hydrophobic surface: 492.834	Hydrophilic surface: 102.837

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.