MMsINC Database Search


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MMsINC code: MMs01735070

Type: Neutral
Formula: C₁₉H₁₈N₄O₂

SMILES:

O(C)c1ccc(cc1)C1=NN(C(=O)C)C(C1)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C19H18N4O2/c1-12(24)23-18(19-20-15-5-3-4-6-16(15)21-19)11-17(22-23)13-7-9-14(25-2)10-8-13/h3-10,18H,11H2,1-2H3,(H,20,21)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3227 kcal/mol

Physical Properties
Molecular Weight: 334.379 g/mol	logS: -4.07098	SlogP: 3.3646	Reactive groups: 0

Topological Properties
Globularity: 0.0684086	Sterimol/B1: 2.21975	Sterimol/B2: 3.36991	Sterimol/B3: 4.24944
Sterimol/B4: 9.27663	Sterimol/L: 17.4366

Surface and Volume Properties
Accessible surface: 599.414	Positive charged surface: 373.987	Negative charged surface: 225.427	Volume: 322
Hydrophobic surface: 517.503	Hydrophilic surface: 81.911

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.