MMsINC Database Search


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MMsINC code: MMs02820157

Type: Neutral
Formula: C₈H₁₁N₅

SMILES:

n1cn(c-2ncnc-2c1N)CCC

InChI:

InChI=1/C8H11N5/c1-2-3-13-5-12-7(9)6-8(13)11-4-10-6/h4-5H,2-3,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1943 kcal/mol

Physical Properties
Molecular Weight: 177.211 g/mol	logS: -1.92707	SlogP: 1.0365	Reactive groups: 0

Topological Properties
Globularity: 0.0590451	Sterimol/B1: 2.42406	Sterimol/B2: 3.11053	Sterimol/B3: 4.00686
Sterimol/B4: 5.1092	Sterimol/L: 11.6407

Surface and Volume Properties
Accessible surface: 371.024	Positive charged surface: 264.925	Negative charged surface: 106.098	Volume: 170.75
Hydrophobic surface: 195.438	Hydrophilic surface: 175.586

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.