MMsINC Database Search


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MMsINC code: MMs00442224

Type: Neutral
Formula: C₉H₁₁N₃

SMILES:

[nH]1c2c(nc1CN)cc(cc2)C

InChI:

InChI=1/C9H11N3/c1-6-2-3-7-8(4-6)12-9(5-10)11-7/h2-4H,5,10H2,1H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.4713 kcal/mol

Physical Properties
Molecular Weight: 161.208 g/mol	logS: -1.77524	SlogP: 1.59642	Reactive groups: 0

Topological Properties
Globularity: 0.0386778	Sterimol/B1: 2.69756	Sterimol/B2: 2.77084	Sterimol/B3: 2.82846
Sterimol/B4: 5.03685	Sterimol/L: 12.3572

Surface and Volume Properties
Accessible surface: 376.218	Positive charged surface: 253.524	Negative charged surface: 122.694	Volume: 164.5
Hydrophobic surface: 250.963	Hydrophilic surface: 125.255

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00442226
ASINEX-ZINC06677820