MMsINC Database Search


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MMsINC code: MMs03078486

Type: Neutral
Formula: C₆H₁₀N₃O₃+

SMILES:

OC(=O)C(N)CCC(=O)C[N+]#N

InChI:

InChI=1/C6H9N3O3/c7-5(6(11)12)2-1-4(10)3-9-8/h5H,1-3,7H2/p+1/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.36743 kcal/mol

Physical Properties
Molecular Weight: 172.164 g/mol	logS: 0.29612	SlogP: -0.39932	Reactive groups: 1

Topological Properties
Globularity: 0.0812439	Sterimol/B1: 2.62802	Sterimol/B2: 2.90199	Sterimol/B3: 3.08752
Sterimol/B4: 4.07986	Sterimol/L: 12.4725

Surface and Volume Properties
Accessible surface: 365.708	Positive charged surface: 212.358	Negative charged surface: 153.35	Volume: 151.625
Hydrophobic surface: 118.868	Hydrophilic surface: 246.84

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
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.