MMsINC Database Search


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MMsINC code: MMs02289531

Type: Neutral
Formula: C₁₈H₁₉N₅

SMILES:

n1c(NCc2ccccc2)cc(nc1N)NCc1ccccc1

InChI:

InChI=1/C18H19N5/c19-18-22-16(20-12-14-7-3-1-4-8-14)11-17(23-18)21-13-15-9-5-2-6-10-15/h1-11H,12-13H2,(H4,19,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.60019 kcal/mol

Physical Properties
Molecular Weight: 305.385 g/mol	logS: -4.3616	SlogP: 3.8158	Reactive groups: 0

Topological Properties
Globularity: 0.0690461	Sterimol/B1: 2.097	Sterimol/B2: 3.61733	Sterimol/B3: 3.61804
Sterimol/B4: 8.77623	Sterimol/L: 18.0202

Surface and Volume Properties
Accessible surface: 606.257	Positive charged surface: 380.468	Negative charged surface: 225.789	Volume: 304.75
Hydrophobic surface: 431.178	Hydrophilic surface: 175.079

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.