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MMsINC code: MMs01939753

Type: Neutral
Formula: C₂₀H₂₀N₅+

SMILES:

[nH+]1ccn(c1C)C=1n2nc(C)c(c2N=C2C=1CCC2)-c1ccccc1

InChI:

InChI=1/C20H19N5/c1-13-18(15-7-4-3-5-8-15)19-22-17-10-6-9-16(17)20(25(19)23-13)24-12-11-21-14(24)2/h3-5,7-8,11-12H,6,9-10H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6877 kcal/mol

Physical Properties
Molecular Weight: 330.415 g/mol	logS: -4.38228	SlogP: 3.58673	Reactive groups: 0

Topological Properties
Globularity: 0.0829807	Sterimol/B1: 2.28103	Sterimol/B2: 3.10568	Sterimol/B3: 4.13788
Sterimol/B4: 8.99135	Sterimol/L: 15.3184

Surface and Volume Properties
Accessible surface: 581.583	Positive charged surface: 417.039	Negative charged surface: 164.543	Volume: 331.625
Hydrophobic surface: 486.115	Hydrophilic surface: 95.468

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs01939754
IBS-ZINC05338803