MMsINC Database Search


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MMsINC code: MMs02903624

Type: Neutral
Formula: C₇H₉N₅

SMILES:

n1cn(c-2ncnc-2c1N)CC

InChI:

InChI=1/C7H9N5/c1-2-12-4-11-6(8)5-7(12)10-3-9-5/h3-4H,2,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2972 kcal/mol

Physical Properties
Molecular Weight: 163.184 g/mol	logS: -1.7253	SlogP: 0.6464	Reactive groups: 0

Topological Properties
Globularity: 0.0758505	Sterimol/B1: 2.07593	Sterimol/B2: 3.42013	Sterimol/B3: 3.85902
Sterimol/B4: 5.19806	Sterimol/L: 10.6322

Surface and Volume Properties
Accessible surface: 339.775	Positive charged surface: 240.379	Negative charged surface: 99.3961	Volume: 152
Hydrophobic surface: 165.274	Hydrophilic surface: 174.501

Pharmacophoric Properties
Hydrogen bond donors: 1	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.