MMsINC Database Search


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MMsINC code: MMs03365854

Type: Neutral
Formula: C₁₁H₁₇N₄O₂+

SMILES:

O=C1NC(=O)N(c2[nH]c[n+](c12)CCCCC)C

InChI:

InChI=1/C11H16N4O2/c1-3-4-5-6-15-7-12-9-8(15)10(16)13-11(17)14(9)2/h7H,3-6H2,1-2H3,(H,13,16,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-0.92133 kcal/mol

Physical Properties
Molecular Weight: 237.283 g/mol	logS: -2.32935	SlogP: 1.0584	Reactive groups: 0

Topological Properties
Globularity: 0.054887	Sterimol/B1: 2.82374	Sterimol/B2: 3.69124	Sterimol/B3: 4.07281
Sterimol/B4: 4.9066	Sterimol/L: 14.9122

Surface and Volume Properties
Accessible surface: 461.114	Positive charged surface: 368.492	Negative charged surface: 92.622	Volume: 227.25
Hydrophobic surface: 261.434	Hydrophilic surface: 199.68

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
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.