MMsINC Database Search


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MMsINC code: MMs02318310

Type: Neutral
Formula: C₇H₁₀N₅O+

SMILES:

O=C1NC(=Nc2n(c[n+](c12)C)C)N

InChI:

InChI=1/C7H9N5O/c1-11-3-12(2)5-4(11)6(13)10-7(8)9-5/h3H,1-2H3,(H2-,8,9,10,13)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-8.23003 kcal/mol

Physical Properties
Molecular Weight: 180.191 g/mol	logS: -0.97069	SlogP: -0.7424	Reactive groups: 0

Topological Properties
Globularity: 0.0262948	Sterimol/B1: 1.969	Sterimol/B2: 2.51282	Sterimol/B3: 2.51747
Sterimol/B4: 7.47747	Sterimol/L: 10.5576

Surface and Volume Properties
Accessible surface: 362.158	Positive charged surface: 313.954	Negative charged surface: 48.2047	Volume: 163.375
Hydrophobic surface: 126.56	Hydrophilic surface: 235.598

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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.