MMsINC Database Search


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MMsINC code: MMs03453915

Type: Neutral
Formula: C₁₇H₁₅N₅O

SMILES:

o1cc(c2c1nc(nc2N)N)CNc1cc2c(cc1)cccc2

InChI:

InChI=1/C17H15N5O/c18-15-14-12(9-23-16(14)22-17(19)21-15)8-20-13-6-5-10-3-1-2-4-11(10)7-13/h1-7,9,20H,8H2,(H4,18,19,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.2567 kcal/mol

Physical Properties
Molecular Weight: 305.341 g/mol	logS: -6.29457	SlogP: 3.4189	Reactive groups: 0

Topological Properties
Globularity: 0.0707602	Sterimol/B1: 3.14919	Sterimol/B2: 3.35057	Sterimol/B3: 3.64465
Sterimol/B4: 5.22264	Sterimol/L: 17.4671

Surface and Volume Properties
Accessible surface: 545.424	Positive charged surface: 317.569	Negative charged surface: 212.22	Volume: 286.875
Hydrophobic surface: 331.418	Hydrophilic surface: 214.006

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.