MMsINC Database Search


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MMsINC code: MMs01881314

Type: Neutral
Formula: C₁₉H₂₀N₄O

SMILES:

O=C(N\N=C(/C)\c1c2c(ccc1)cccc2)c1[nH]nc(c1)C(C)C

InChI:

InChI=1/C19H20N4O/c1-12(2)17-11-18(22-21-17)19(24)23-20-13(3)15-10-6-8-14-7-4-5-9-16(14)15/h4-12H,1-3H3,(H,21,22)(H,23,24)/b20-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.126 kcal/mol

Physical Properties
Molecular Weight: 320.396 g/mol	logS: -5.02808	SlogP: 3.8403	Reactive groups: 0

Topological Properties
Globularity: 0.0184319	Sterimol/B1: 2.00472	Sterimol/B2: 4.66801	Sterimol/B3: 4.98611
Sterimol/B4: 5.61052	Sterimol/L: 18.0104

Surface and Volume Properties
Accessible surface: 602.368	Positive charged surface: 339.567	Negative charged surface: 249.711	Volume: 319.875
Hydrophobic surface: 451.176	Hydrophilic surface: 151.192

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.