MMsINC Database Search


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MMsINC code: MMs03006929

Type: Neutral
Formula: C₉H₉N₃

SMILES:

n1ncn(c1)-c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3242 kcal/mol

Physical Properties
Molecular Weight: 159.192 g/mol	logS: -2.17517	SlogP: 1.57572	Reactive groups: 0

Topological Properties
Globularity: 0.0108938	Sterimol/B1: 2.10258	Sterimol/B2: 2.5123	Sterimol/B3: 3.62242
Sterimol/B4: 3.62283	Sterimol/L: 11.5054

Surface and Volume Properties
Accessible surface: 349.839	Positive charged surface: 195.644	Negative charged surface: 154.195	Volume: 158.25
Hydrophobic surface: 296.703	Hydrophilic surface: 53.136

Pharmacophoric Properties
Hydrogen bond donors: 0	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.