MMsINC Database Search


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MMsINC code: MMs02258505

Type: Neutral
Formula: C₁₅H₁₇N₄O₃+

SMILES:

Oc1c(\C=N\NC(=O)C[n+]2ccccc2)c(cnc1C)CO

InChI:

InChI=1/C15H16N4O3/c1-11-15(22)13(12(10-20)7-16-11)8-17-18-14(21)9-19-5-3-2-4-6-19/h2-8,20H,9-10H2,1H3,(H-,16,17,18,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.337 kcal/mol

Physical Properties
Molecular Weight: 301.326 g/mol	logS: -0.64039	SlogP: 0.55852	Reactive groups: 0

Topological Properties
Globularity: 0.0399768	Sterimol/B1: 1.969	Sterimol/B2: 3.56226	Sterimol/B3: 3.68167
Sterimol/B4: 8.32622	Sterimol/L: 16.6026

Surface and Volume Properties
Accessible surface: 557.141	Positive charged surface: 414.032	Negative charged surface: 143.108	Volume: 286
Hydrophobic surface: 366.286	Hydrophilic surface: 190.855

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