MMsINC Database Search


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MMsINC code: MMs02828362

Type: Neutral
Formula: C₉H₉N₃

SMILES:

n1c2nccc(c2ccc1N)C

InChI:

InChI=1/C9H9N3/c1-6-4-5-11-9-7(6)2-3-8(10)12-9/h2-5H,1H3,(H2,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.3547 kcal/mol

Physical Properties
Molecular Weight: 159.192 g/mol	logS: -2.93096	SlogP: 1.52042	Reactive groups: 0

Topological Properties
Globularity: 0.0125837	Sterimol/B1: 2.10061	Sterimol/B2: 2.21236	Sterimol/B3: 2.51189
Sterimol/B4: 6.12185	Sterimol/L: 10.7225

Surface and Volume Properties
Accessible surface: 343.483	Positive charged surface: 223.848	Negative charged surface: 114.324	Volume: 157.25
Hydrophobic surface: 224.452	Hydrophilic surface: 119.031

Pharmacophoric Properties
Hydrogen bond donors: 1	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.