MMsINC Database Search


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MMsINC code: MMs01582470

Type: Neutral
Formula: C₁₈H₁₉N₅O

SMILES:

O1CCN(CC1)c1ccc(cc1)\C=N\Nc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C18H19N5O/c1-2-4-17-16(3-1)20-18(21-17)22-19-13-14-5-7-15(8-6-14)23-9-11-24-12-10-23/h1-8,13H,9-12H2,(H2,20,21,22)/b19-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.771 kcal/mol

Physical Properties
Molecular Weight: 321.384 g/mol	logS: -4.24724	SlogP: 2.8455	Reactive groups: 0

Topological Properties
Globularity: 0.010771	Sterimol/B1: 3.01007	Sterimol/B2: 3.04938	Sterimol/B3: 3.5727
Sterimol/B4: 6.11576	Sterimol/L: 19.4489

Surface and Volume Properties
Accessible surface: 601.183	Positive charged surface: 416.979	Negative charged surface: 184.204	Volume: 311.5
Hydrophobic surface: 468.14	Hydrophilic surface: 133.043

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.