MMsINC Database Search


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MMsINC code: MMs00323098

Type: Neutral
Formula: C₉H₁₁N₃

SMILES:

[nH]1c2c(nc1CNC)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.3453 kcal/mol

Physical Properties
Molecular Weight: 161.208 g/mol	logS: -1.3769	SlogP: 1.5487	Reactive groups: 0

Topological Properties
Globularity: 0.0372621	Sterimol/B1: 2.44655	Sterimol/B2: 3.29731	Sterimol/B3: 3.93429
Sterimol/B4: 3.95352	Sterimol/L: 12.4901

Surface and Volume Properties
Accessible surface: 372.839	Positive charged surface: 267.731	Negative charged surface: 105.108	Volume: 165.5
Hydrophobic surface: 294.503	Hydrophilic surface: 78.336

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

MMs00323100
ASINEX-ZINC04292309