MMsINC Database Search


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MMsINC code: MMs02382543

Type: Neutral
Formula: C₆H₇N₅O

SMILES:

O=C1N=C(N)N(c2[nH]cnc12)C

InChI:

InChI=1/C6H7N5O/c1-11-4-3(8-2-9-4)5(12)10-6(11)7/h2H,1H3,(H,8,9)(H2,7,10,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.356 kcal/mol

Physical Properties
Molecular Weight: 165.156 g/mol	logS: -1.10107	SlogP: -0.6856	Reactive groups: 0

Topological Properties
Globularity: 0.0195632	Sterimol/B1: 2.10166	Sterimol/B2: 2.17249	Sterimol/B3: 2.51306
Sterimol/B4: 6.80331	Sterimol/L: 10.1629

Surface and Volume Properties
Accessible surface: 325.735	Positive charged surface: 233.496	Negative charged surface: 92.2386	Volume: 139.375
Hydrophobic surface: 147.213	Hydrophilic surface: 178.522

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.