MMsINC Database Search


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MMsINC code: MMs02657001

Type: Neutral
Formula: C₈H₇N₃

SMILES:

n1c2c(ncc1)cccc2N

InChI:

InChI=1/C8H7N3/c9-6-2-1-3-7-8(6)11-5-4-10-7/h1-5H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6243 kcal/mol

Physical Properties
Molecular Weight: 145.165 g/mol	logS: -0.40496	SlogP: 1.212	Reactive groups: 0

Topological Properties
Globularity: 1.83028e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09886	Sterimol/B3: 2.96101
Sterimol/B4: 5.64001	Sterimol/L: 9.9285

Surface and Volume Properties
Accessible surface: 316.775	Positive charged surface: 227.809	Negative charged surface: 88.9652	Volume: 140.25
Hydrophobic surface: 221.322	Hydrophilic surface: 95.453

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.