MMsINC Database Search


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MMsINC code: MMs03944581

Type: Neutral
Formula: C₁₅H₁₈N₅O₃+

SMILES:

O=C1N(C)C(=O)N(c2[nH]c([n+](c12)CCO)Nc1ccccc1)C

InChI:

InChI=1/C15H17N5O3/c1-18-12-11(13(22)19(2)15(18)23)20(8-9-21)14(17-12)16-10-6-4-3-5-7-10/h3-7,21H,8-9H2,1-2H3,(H,16,17,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.3638 kcal/mol

Physical Properties
Molecular Weight: 316.341 g/mol	logS: -2.68346	SlogP: 0.9463	Reactive groups: 0

Topological Properties
Globularity: 0.0598675	Sterimol/B1: 2.2115	Sterimol/B2: 3.03985	Sterimol/B3: 3.17766
Sterimol/B4: 9.88914	Sterimol/L: 14.874

Surface and Volume Properties
Accessible surface: 542.418	Positive charged surface: 398.73	Negative charged surface: 143.688	Volume: 289.75
Hydrophobic surface: 380.378	Hydrophilic surface: 162.04

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 4
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.