MMsINC Database Search


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MMsINC code: MMs00524637

Type: Neutral
Formula: C₁₁H₇N₃

SMILES:

n1c2c(c3nccnc3cc2)ccc1

InChI:

InChI=1/C11H7N3/c1-2-8-9(12-5-1)3-4-10-11(8)14-7-6-13-10/h1-7H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7227 kcal/mol

Physical Properties
Molecular Weight: 181.198 g/mol	logS: -1.27262	SlogP: 2.178	Reactive groups: 0

Topological Properties
Globularity: 2.42752e-07	Sterimol/B1: 2.09749	Sterimol/B2: 2.09853	Sterimol/B3: 2.61
Sterimol/B4: 5.91739	Sterimol/L: 11.9834

Surface and Volume Properties
Accessible surface: 361.79	Positive charged surface: 249.152	Negative charged surface: 107.102	Volume: 172.875
Hydrophobic surface: 302.753	Hydrophilic surface: 59.037

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.