MMsINC Database Search


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MMsINC code: MMs03805555

Type: Neutral
Formula: C₇H₇N₃

SMILES:

N1=Nc2c(cccc2)C1N

InChI:

InChI=1/C7H7N3/c8-7-5-3-1-2-4-6(5)9-10-7/h1-4,7H,8H2/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.0887 kcal/mol

Physical Properties
Molecular Weight: 133.154 g/mol	logS: -1.14831	SlogP: 1.8367	Reactive groups: 0

Topological Properties
Globularity: 0.0818294	Sterimol/B1: 2.63377	Sterimol/B2: 2.83408	Sterimol/B3: 2.91221
Sterimol/B4: 5.02348	Sterimol/L: 9.80356

Surface and Volume Properties
Accessible surface: 306.513	Positive charged surface: 166.677	Negative charged surface: 139.835	Volume: 128.75
Hydrophobic surface: 216.891	Hydrophilic surface: 89.622

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.