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MMsINC code: MMs00778929

Type: Neutral
Formula: C₁₉H₂₁N₅+2

SMILES:

[NH2+]1CCN(CC1)c1cc2n3N=C(c4c(-c3[nH+]c2cc1)cccc4)C

InChI:

InChI=1/C19H19N5/c1-13-15-4-2-3-5-16(15)19-21-17-7-6-14(12-18(17)24(19)22-13)23-10-8-20-9-11-23/h2-7,12,20H,8-11H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.886 kcal/mol

Physical Properties
Molecular Weight: 319.412 g/mol	logS: -4.84646	SlogP: 1.0915	Reactive groups: 0

Topological Properties
Globularity: 0.0259361	Sterimol/B1: 2.09392	Sterimol/B2: 3.4133	Sterimol/B3: 3.54387
Sterimol/B4: 8.54516	Sterimol/L: 16.827

Surface and Volume Properties
Accessible surface: 573.244	Positive charged surface: 429.818	Negative charged surface: 143.427	Volume: 319.375
Hydrophobic surface: 437.631	Hydrophilic surface: 135.613

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

MMs00778930
CHEMBRIDGE-ZINC04703672