MMsINC Database Search


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MMsINC code: MMs00130383

Type: Neutral
Formula: C₁₈H₁₉N₅O₂

SMILES:

O=C(NNC(=O)CCn1c2cc(C)c(cc2nc1)C)c1ncccc1

InChI:

InChI=1/C18H19N5O2/c1-12-9-15-16(10-13(12)2)23(11-20-15)8-6-17(24)21-22-18(25)14-5-3-4-7-19-14/h3-5,7,9-11H,6,8H2,1-2H3,(H,21,24)(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.168 kcal/mol

Physical Properties
Molecular Weight: 337.383 g/mol	logS: -3.64809	SlogP: 2.16584	Reactive groups: 0

Topological Properties
Globularity: 0.0387719	Sterimol/B1: 3.32721	Sterimol/B2: 3.39892	Sterimol/B3: 4.40221
Sterimol/B4: 6.74525	Sterimol/L: 20.1906

Surface and Volume Properties
Accessible surface: 623.414	Positive charged surface: 399.004	Negative charged surface: 224.411	Volume: 324.125
Hydrophobic surface: 471.579	Hydrophilic surface: 151.835

Pharmacophoric Properties
Hydrogen bond donors: 2	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.