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NCID-ZINC01572296

MMsINC code: MMs02232085

Type: Neutral
Formula: C₉H₉N₃

SMILES:

n1c2cc(N)ccc2ccc1N

InChI:

InChI=1/C9H9N3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5H,10H2,(H2,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.4849 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 159.192 g/mol	logS: -1.72644	SlogP: 1.3992	Reactive groups: 0

Topological Properties
Globularity: 1.4512e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09812	Sterimol/B3: 2.56482
Sterimol/B4: 5.36369	Sterimol/L: 11.4125

Surface and Volume Properties
Accessible surface: 345.01	Positive charged surface: 218.525	Negative charged surface: 120.95	Volume: 157
Hydrophobic surface: 190.193	Hydrophilic surface: 154.817

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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

MMs02232086
NCID-ZINC01572296