MMsINC Database Search


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MMsINC code: MMs03272855

Type: Neutral
Formula: C₁₉H₂₀N₄O₂

SMILES:

Oc1[nH]c2c(cccc2)c1N=NC(=O)C(Nc1c(cccc1C)C)C

InChI:

InChI=1/C19H20N4O2/c1-11-7-6-8-12(2)16(11)20-13(3)18(24)23-22-17-14-9-4-5-10-15(14)21-19(17)25/h4-10,13,20-21,25H,1-3H3/b23-22+/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.238 kcal/mol

Physical Properties
Molecular Weight: 336.395 g/mol	logS: -4.31929	SlogP: 4.60124	Reactive groups: 0

Topological Properties
Globularity: 0.0720958	Sterimol/B1: 2.28494	Sterimol/B2: 2.55523	Sterimol/B3: 5.13155
Sterimol/B4: 6.90565	Sterimol/L: 18.4516

Surface and Volume Properties
Accessible surface: 599.47	Positive charged surface: 332.042	Negative charged surface: 261.575	Volume: 328.25
Hydrophobic surface: 473.873	Hydrophilic surface: 125.597

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.