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MMsINC code: MMs01746471

Type: Ionized
Formula: C₁₆H₁₆N₅O₂+

SMILES:

O(C)c1cc2c3N=CN(CCc4[nH+]c[nH]c4)C(=O)c3[nH]c2cc1

InChI:

InChI=1/C16H15N5O2/c1-23-11-2-3-13-12(6-11)14-15(20-13)16(22)21(9-19-14)5-4-10-7-17-8-18-10/h2-3,6-9,20H,4-5H2,1H3,(H,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.2499 kcal/mol

Physical Properties
Molecular Weight: 310.337 g/mol	logS: -3.03706	SlogP: 1.67697	Reactive groups: 0

Topological Properties
Globularity: 0.0141729	Sterimol/B1: 2.43778	Sterimol/B2: 2.95771	Sterimol/B3: 3.16681
Sterimol/B4: 5.21747	Sterimol/L: 19.1371

Surface and Volume Properties
Accessible surface: 561.291	Positive charged surface: 439.571	Negative charged surface: 115.753	Volume: 287.25
Hydrophobic surface: 342.064	Hydrophilic surface: 219.227

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Parent related molecule:

MMs01746470
IBS-ZINC00526225