MMsINC Database Search


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MMsINC code: MMs03008787

Type: Neutral
Formula: C₁₉H₂₀N₄O

SMILES:

O=C(NNC(=C)c1[nH]ccc1)c1ccc(-n2c(ccc2C)C)cc1

InChI:

InChI=1/C19H20N4O/c1-13-6-7-14(2)23(13)17-10-8-16(9-11-17)19(24)22-21-15(3)18-5-4-12-20-18/h4-12,20-21H,3H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.671 kcal/mol

Physical Properties
Molecular Weight: 320.396 g/mol	logS: -2.94199	SlogP: 3.32754	Reactive groups: 1

Topological Properties
Globularity: 0.0404971	Sterimol/B1: 2.41442	Sterimol/B2: 2.53753	Sterimol/B3: 5.30081
Sterimol/B4: 6.34702	Sterimol/L: 19.3781

Surface and Volume Properties
Accessible surface: 603.025	Positive charged surface: 325.87	Negative charged surface: 277.155	Volume: 323
Hydrophobic surface: 457.832	Hydrophilic surface: 145.193

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	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.