MMsINC Database Search


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MMsINC code: MMs00006672

Type: Neutral
Formula: C₆H₇N₅

SMILES:

n1cnc2n(cnc2c1N)C

InChI:

InChI=1/C6H7N5/c1-11-3-10-4-5(7)8-2-9-6(4)11/h2-3H,1H3,(H2,7,8,9)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.2394 kcal/mol

Physical Properties
Molecular Weight: 149.157 g/mol	logS: -1.39809	SlogP: 0.3047	Reactive groups: 0

Topological Properties
Globularity: 0.0169164	Sterimol/B1: 2.10371	Sterimol/B2: 2.51337	Sterimol/B3: 4.19494
Sterimol/B4: 4.3086	Sterimol/L: 10.3198

Surface and Volume Properties
Accessible surface: 320.655	Positive charged surface: 270.906	Negative charged surface: 49.7481	Volume: 136.125
Hydrophobic surface: 162.642	Hydrophilic surface: 158.013

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.