MMsINC Database Search


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MMsINC code: MMs03911857

Type: Neutral
Formula: C₁₇H₁₅N₅

SMILES:

[nH]1c2c(nc1-c1[nH]nc(n1)-c1ccc(cc1)CC)cccc2

InChI:

InChI=1/C17H15N5/c1-2-11-7-9-12(10-8-11)15-20-17(22-21-15)16-18-13-5-3-4-6-14(13)19-16/h3-10H,2H2,1H3,(H,18,19)(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5361 kcal/mol

Physical Properties
Molecular Weight: 289.342 g/mol	logS: -7.02282	SlogP: 3.57737	Reactive groups: 0

Topological Properties
Globularity: 0.0104451	Sterimol/B1: 2.06436	Sterimol/B2: 3.38542	Sterimol/B3: 3.47096
Sterimol/B4: 5.40136	Sterimol/L: 19.0605

Surface and Volume Properties
Accessible surface: 553.888	Positive charged surface: 338.449	Negative charged surface: 215.439	Volume: 280
Hydrophobic surface: 421.973	Hydrophilic surface: 131.915

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.