MMsINC Database Search


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MMsINC code: MMs03082117

Type: Neutral
Formula: C₉H₁₂N₅O+

SMILES:

O1CCCC1[n+]1c2ncnc(N)c2[nH]c1

InChI:

InChI=1/C9H11N5O/c10-8-7-9(12-4-11-8)14(5-13-7)6-2-1-3-15-6/h4-6H,1-3H2,(H2,10,11,12)/p+1/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.1693 kcal/mol

Physical Properties
Molecular Weight: 206.229 g/mol	logS: -1.94945	SlogP: 0.2321	Reactive groups: 0

Topological Properties
Globularity: 0.0587068	Sterimol/B1: 2.46328	Sterimol/B2: 2.81128	Sterimol/B3: 3.48692
Sterimol/B4: 6.03972	Sterimol/L: 12.2498

Surface and Volume Properties
Accessible surface: 388.61	Positive charged surface: 319.296	Negative charged surface: 69.3144	Volume: 189.25
Hydrophobic surface: 185.379	Hydrophilic surface: 203.231

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 3
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.