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MMsINC code: MMs02648498

Type: Ionized
Formula: C₁₈H₁₆N₅O₂-

SMILES:

O=C([O-])c1c2c(cccc2)c(nc1)N1CCN(CC1)c1ncccn1

InChI:

InChI=1/C18H17N5O2/c24-17(25)15-12-21-16(14-5-2-1-4-13(14)15)22-8-10-23(11-9-22)18-19-6-3-7-20-18/h1-7,12H,8-11H2,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.094 kcal/mol

Physical Properties
Molecular Weight: 334.359 g/mol	logS: -3.84833	SlogP: 0.7149	Reactive groups: 0

Topological Properties
Globularity: 0.0516508	Sterimol/B1: 2.7608	Sterimol/B2: 3.15525	Sterimol/B3: 3.82974
Sterimol/B4: 7.16792	Sterimol/L: 17.4952

Surface and Volume Properties
Accessible surface: 561.442	Positive charged surface: 381.968	Negative charged surface: 170.298	Volume: 310.875
Hydrophobic surface: 420.271	Hydrophilic surface: 141.171

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs02648497
PUBCHEM-ZINC00269681