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MMsINC code: MMs01742600

Type: Neutral
Formula: C₁₆H₁₅N₅O

SMILES:

O=C1N(C=Nc2c1[nH]c1c2cc(cc1)C)CCc1nc[nH]c1

InChI:

InChI=1/C16H15N5O/c1-10-2-3-13-12(6-10)14-15(20-13)16(22)21(9-19-14)5-4-11-7-17-8-18-11/h2-3,6-9,20H,4-5H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.5797 kcal/mol

Physical Properties
Molecular Weight: 293.33 g/mol	logS: -3.48499	SlogP: 2.55769	Reactive groups: 0

Topological Properties
Globularity: 0.0210886	Sterimol/B1: 2.54434	Sterimol/B2: 2.59154	Sterimol/B3: 3.29472
Sterimol/B4: 5.64279	Sterimol/L: 17.8293

Surface and Volume Properties
Accessible surface: 539.419	Positive charged surface: 360.799	Negative charged surface: 172.992	Volume: 277.125
Hydrophobic surface: 374.228	Hydrophilic surface: 165.191

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

MMs01742601
IBS-ZINC00506836