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MMsINC code: MMs01694246

Type: Neutral
Formula: C₁₇H₁₇N₄O₃+

SMILES:

O(CC)c1ccc(cc1)C(=O)NNC(=O)c1cc2[nH+]c[nH]c2cc1

InChI:

InChI=1/C17H16N4O3/c1-2-24-13-6-3-11(4-7-13)16(22)20-21-17(23)12-5-8-14-15(9-12)19-10-18-14/h3-10H,2H2,1H3,(H,18,19)(H,20,22)(H,21,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3611 kcal/mol

Physical Properties
Molecular Weight: 325.348 g/mol	logS: -4.3563	SlogP: 1.4555	Reactive groups: 0

Topological Properties
Globularity: 0.00545326	Sterimol/B1: 2.40985	Sterimol/B2: 2.66765	Sterimol/B3: 3.18761
Sterimol/B4: 5.3335	Sterimol/L: 21.1086

Surface and Volume Properties
Accessible surface: 603.098	Positive charged surface: 401.851	Negative charged surface: 201.247	Volume: 303.75
Hydrophobic surface: 365.264	Hydrophilic surface: 237.834

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

MMs01694247
ENAMINE-ZINC06654344