MMsINC Database Search


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MMsINC code: MMs03432730

Type: Neutral
Formula: C₁₁H₁₁N₅

SMILES:

n1c(N)c2c3c(n(cc3)C)ccc2nc1N

InChI:

InChI=1/C11H11N5/c1-16-5-4-6-8(16)3-2-7-9(6)10(12)15-11(13)14-7/h2-5H,1H3,(H4,12,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.1031 kcal/mol

Physical Properties
Molecular Weight: 213.244 g/mol	logS: -2.67309	SlogP: 1.6451	Reactive groups: 0

Topological Properties
Globularity: 0.00779817	Sterimol/B1: 2.10108	Sterimol/B2: 2.51183	Sterimol/B3: 3.98882
Sterimol/B4: 5.2006	Sterimol/L: 13.0417

Surface and Volume Properties
Accessible surface: 403.521	Positive charged surface: 273.922	Negative charged surface: 118.129	Volume: 202.125
Hydrophobic surface: 210.345	Hydrophilic surface: 193.176

Pharmacophoric Properties
Hydrogen bond donors: 2	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.