MMsINC Database Search


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MMsINC code: MMs02666183

Type: Neutral
Formula: C₁₉H₂₀N₄O

SMILES:

OC(c1nc2c(n1C(C)C)cccc2)c1nc2c(n1C)cccc2

InChI:

InChI=1/C19H20N4O/c1-12(2)23-16-11-7-5-9-14(16)21-19(23)17(24)18-20-13-8-4-6-10-15(13)22(18)3/h4-12,17,24H,1-3H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.062 kcal/mol

Physical Properties
Molecular Weight: 320.396 g/mol	logS: -3.86928	SlogP: 4.1358	Reactive groups: 0

Topological Properties
Globularity: 0.145936	Sterimol/B1: 2.55948	Sterimol/B2: 4.05669	Sterimol/B3: 4.31342
Sterimol/B4: 7.80022	Sterimol/L: 14.5568

Surface and Volume Properties
Accessible surface: 558.544	Positive charged surface: 335.497	Negative charged surface: 223.047	Volume: 318.25
Hydrophobic surface: 441.908	Hydrophilic surface: 116.636

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